3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-

HCID 319771

Notes Reactions

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Basic information

CAS: 108-26-9
Standard SMILES: Cc1cc(=O)[nH][nH]1
InChIKey: WGVHNCAJPFIFCR-UHFFFAOYSA-N
Molecular formula: C4H6N2O
Average molar mass: 98.105 g/mol
Monoisotopic mass: 98.04801281

Names & identifiers

Preferred name: 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-
IUPAC: 5-Methyl-1H-pyrazol-3-ol
English name: 3-Methyl-2-pyrazolin-5-one
Molecular formula: C4H6N2O
Molecular weight: 98.1

Names & synonyms

5-Methyl-2,4-dihydro-3H-pyrazol-3-one3-METHYL-5-PYRAZOLONE3-Methyl-1H-pyrazol-5(4H)-one5-Methyl-2,4-dihydro-pyrazol-3-one-5-pyrazoLAURORA KA-6219TIMTEC-BB SBB004372Methyl-5-pyrazolone3-Methyl-pyrazolon-(5)3-methyl pyrazole-5-one

Database identifiers

CAS: 108-26-9、4344-87-0、937063-51-9
PubChem CID: 319771
DTXSID: DTXSID80902472
UNII: P378M0497D
EC Number: 629-366-5、954-339-2
Nikkaji: J1.067.779C、J80.800H

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 41.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 128

Physicochemical properties

Melting point: 220 · 220-224 °C
Boiling point: 183.6 °C · 183.6°C (rough estimate)
Density: 1.189 · 1.1890 (rough estimate)
refractive index: 1.4327 · 1.4327 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: Slightly soluble in ethanol.
pka: 13.1 · 13.10±0.40(Predicted)
form: powder to crystal
color: White to Light yellow
InChI: InChI=1S/C4H6N2O/c1-3-2-4(7)6-5-3/h2H2,1H3,(H,6,7)
InChIKey: NHLAPJMCARJFOG-UHFFFAOYSA-N
SMILES: N1=C(C)CC(=O)N1
CAS DataBase Reference: 108 · 108-26-9(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 378 M0497D · P378M0497D
NIST Chemistry Reference: 3 H-pyrazol-3-one, · 3H-pyrazol-3-one, 2,4-dihydro-5-methyl-(108-26-9)
EPA Substance Registry System: 3 H-Pyrazol-3-one, · 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl- (108-26-9)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
RTECS: 9451500 · UQ9451500
TSCA: TSCA listed
HS Code: 29331990 · 29331990
Toxicity: 600 mg/kg · rat,LDLo,unreported,600mg/kg (600mg/kg),Biochemical Pharmacology. Vol. 14, Pg. 1325, 1965.
REACH Registrations: Active

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

wgk: 3
tsca: TSCA listed
rtecs: UQ9451500
hs_code: 29331990
Toxicity: rat,LDLo,unreported,600mg/kg (600mg/kg),Biochemical Pharmacology. Vol. 14, Pg. 1325, 1965.
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Hazard statements: H315-H319-H335
REACH Registrations: Active
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications

Uses3-Methyl-2-pyrazolin-5-one is used as intermediate for the manufacture of dyestuffs as well as for agrochemicals.

Uses3-Methyl-2-pyrazolin-5-one is used in the preparation of spirocyclic [indole-3,4'-pyrano[2,3-c]pyrazole] by reacting with isatins and malonitrile in the presence of sodium bromide as electrolyte.

Upstream & downstream products

Upstream raw materials

1-Acetyl-2-phenylhydrazine Ethyl acetoacetate

Downstream products

CIBACRON BRILLIANT YELLOW 3G-P disodium 2,5-dichloro-4-[4-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulphonatophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonate Acid yellow 11 Acid Red 215 Neutral Red 2gl Acid Yellow 127 Reactive Light Yellow M-5G Reactive Yellow 18 Acid yellow 76 (c.i. 18850)PROCION YELLOW H-E3G Acid Yellow 117 4-Chlorobenzylidenemalononitrile

Suppliers103 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

宁波君龙新材料有限公司0574 88552216 19032109277 · [email protected]

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

Related reactions

38 records

New reaction record

HRID 96076As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 103790As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 104198As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 174627As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 308606As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 644825As reactantuspto-grants-2010_04

HRID 644826As reactantuspto-grants-2010_04

HRID 644827As reactantuspto-grants-2010_04

Compound notes

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