1-methyl-1H-pyrazole-3-carboxylic acid

HCID 573176

Substructure search Find similar structures

Basic information

CAS: 25016-20-0
Standard SMILES: Cn1ccc(C(=O)O)n1
InChIKey: YBFIKNNFQIBIQZ-UHFFFAOYSA-N
Molecular formula: C5H6N2O2
Average molar mass: 126.11 g/mol
Monoisotopic mass: 126.04292743

Overview

1-methyl-pyrazole-3-carboxylic acid is a member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 3. It has a role as a metabolite. It is a monocarboxylic acid and a member of pyrazoles. It is functionally related to a N-methylpyrazole.

Names & identifiers

Preferred name: 1-methyl-1H-pyrazole-3-carboxylic acid
IUPAC: 1-methylpyrazole-3-carboxylic acid
English name: 1-Methyl-1H-pyrazole-3-carboxylic acid
Molecular formula: C5H6N2O2
Molecular weight: 126.11

Names & synonyms

1-Methyl-1H-pyrazole-3-carboxylic acid25016-20-0DTXSID10341451RefChem:433885DTXCID30292532640-133-71-methylpyrazole-3-carboxylic acid1H-Pyrazole-3-carboxylic acid, 1-methyl-MFCD00464254CHEBI:74738CS-D17281-methyl-pyrazole-3-carboxylic acid

Show more names

SKL262AKOS B000139AKOS PAO-0549TIMTEC-BB SBB000008ART-CHEM-BB B0001393-Carboxy-1-methyl-1H-pyrazole1-Methyl-1H-pyrazol-3-carboxylic acid1-Methylpyrazole-3-carboxylic Acid >

AKOS000304127Pyrazole-3-carboxylic acid, 1-methyl-AC-262681-Methyl-1H-pyrazole-3-carboxylic acid #M2642Q27144866Z2751702941-methyl pyrazole-3-carboxylic acid

Database identifiers

CAS: 25016-20-0
PubChem CID: 573176
DTXSID: DTXSID10341451
ChEBI: CHEBI:74738
UNII: 4ERN3JB4ZW
EC Number: 640-133-7
Nikkaji: J498.159F

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 126

Physicochemical properties

Melting point: 150 · 150-152 ºC
Boiling point: 306.9 · 306.9±15.0 °C(Predicted)
Density: 1.34 · 1.34±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to crystal
pka: 4.05 · 4.05±0.10(Predicted)
color: White to Orange to Green
InChI: InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)
InChIKey: YBFIKNNFQIBIQZ-UHFFFAOYSA-N
SMILES: N1(C)C=CC(C(O)=O)=N1
CAS DataBase Reference: 25016 · 25016-20-0(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 g-P305+P351+P338 · P280g-P305+P351+P338
Hazard Codes: Xi,Xn
Risk Statements: 22 · 22-36/37/38
Safety Statements: 22 · 22-26-36/37/39
HazardClass: IRRITANT
HS Code: 2933199090 · 2933199090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 10 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2933199090
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 22-26-36/37/39
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P280g-P305+P351+P338

Chemistry & industry

Applications

Uses1-Methyl-1H-pyrazole-3-carboxylic acid is a biochemical reagent that can be used as a biological material or organic compound for life science related research.

Upstream & downstream products

Upstream raw materials

Downstream products

4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid 1-Methyl-1H-pyrazole-3-carbaldehyde

Suppliers100 total

常州帝通化工有限公司+86-0519-88298848 · [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]

合肥翰刚医药科技有限公司+8618062405514 · [email protected]

苏州启航生物科技有限公司18151111370 · [email protected]

Additional notes · 1 item

DefinitionChEBI: 1-methyl-pyrazole-3-carboxylic acid is a member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 3. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It is functionally related to a N-methylpyrazole.