1,3-Dimethyl-1H-pyrazole-5-carboxylic acid

HCID 587721

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Basic information

CAS: 5744-56-9
Standard SMILES: Cc1cc(C(=O)O)n(C)n1
InChIKey: QRWZFUBHOQWUGH-UHFFFAOYSA-N
Molecular formula: C6H8N2O2
Average molar mass: 140.14 g/mol
Monoisotopic mass: 140.0585775

Names & identifiers

Preferred name: 1,3-Dimethyl-1H-pyrazole-5-carboxylic acid
IUPAC: 2,5-dimethylpyrazole-3-carboxylic acid
English name: 1,3-Dimethylpyrazole-5-carboxylic acid
Molecular formula: C6H8N2O2
Molecular weight: 140.14

Names & synonyms

1,3-Dimethyl-1H-pyrazole-5-carboxylic acid5744-56-9DTXSID60343142RefChem:414566DTXCID20294222673-141-41,3-Dimethylpyrazole-5-carboxylic acid2,5-dimethylpyrazole-3-carboxylic acidMFCD001596361H-PYRAZOLE-5-CARBOXYLIC ACID, 1,3-DIMETHYL-1,3-Dimethylpyrazole-5-carboxylicacid2,5-dimethyl-2h-pyrazole-3-carboxylic acid

Show more names

AKOS B013525AKOS PAO-0271BUTTPARK 37\06-96TIMTEC-BB SBB005425RARECHEM AL BO 2098ART-CHEM-BB B0135251,3-Dimethylpyrazole-5-carboxyliccid3-Dimethylpyrazole-5-carboxylic acid

STK3476951,3-dimethylpyrazol-5-carboxylic acidAS-53861,3-Dimethyl-1H-pyraSildenafil Impurity 237SCHEMBL286931SCHEMBL1197293CHEMBL2287220

Database identifiers

CAS: 5744-56-9
PubChem CID: 587721
DTXSID: DTXSID60343142
ChEMBL: CHEMBL2287220
EC Number: 673-141-4
Nikkaji: J1.982.772K

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 149

Physicochemical properties

Melting point: 208 · 208-213 °C
Boiling point: 302.4 · 302.4±22.0 °C(Predicted)
Density: 1.28 · 1.28±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly, Heated), Methanol (Slightly)
form: Solid
pka: 3.11 · 3.11±0.25(Predicted)
color: White
InChI: 1S/C6H8N2O2/c1-4-3-5(6(9)10)8(2)7-4/h3H,1-2H3,(H,9,10)
InChIKey: QRWZFUBHOQWUGH-UHFFFAOYSA-N
SMILES: Cc1cc(C(O)=O)n(C)n1
CAS DataBase Reference: 5744 · 5744-56-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36/37/39-22-24/25
RIDADR: 2811 · 2811
WGK Germany: 1 · 1
HazardClass: IRRITANT
HS Code: 29331990 · 29331990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (95.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (95.2%)

Safety data

wgk: 1
ridadr: 2811
hs_code: 29331990
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36/37/39-22-24/25
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications · 1 item

Uses1,3-Dimethylpyrazole-5-carboxylic acid (HL) serves as a ligand that reacts with M(OAc)2·4H2O (M = Cu or Co) in warm methanol to form the complexes [CuL2(H2O)2] and [CoL2(MeOH)4], in which the deprotonated acid coordinates to the metal ions in a monodentate fashion[3].