1-methyl-1H-pyrazole-5-carboxylic acid

HCID 643158CAS 16034-46-1
Substructure searchFind similar structures

Basic information

Standard SMILES
Cn1nccc1C(=O)O
InChIKey
JREJQAWGQCMSIY-UHFFFAOYSA-N
Molecular formula
C5H6N2O2
Average molar mass
126.11 g/mol
Monoisotopic mass
126.04292743

Overview

1-methyl-pyrazole-5-carboxylic acid is a member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group substituents at position 5. 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-5-carboxylic acid
IUPAC
2-methylpyrazole-3-carboxylic acid
English name
1-Methyl-1H-pyrazole-5-carboxylic acid
Molecular formula
C5H6N2O2
Molecular weight
126.11

Names & synonyms

1-methyl-1H-pyrazole-5-carboxylic acid16034-46-12-methylpyrazole-3-carboxylic acid1H-pyrazole-5-carboxylic acid, 1-methyl-DTXSID50349118RefChem:433902DTXCID20300190673-167-6InChI=1/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,91-methylpyrazole-5-carboxylic acid2-Methyl-2H-pyrazole-3-carboxylic acidMFCD00464253
Show more names
SKL263AKOS B000141AKOS PAO-0505CHEMBRDG-BB 4401287ART-CHEM-BB B000141TIMTEC-BB SBB0000071-Methyl-1H-pyrazole-5-ca...1-Methyl-pyrazole-5-carboxylicacid
1-METHYL-5-PYRAZOLECARBOXYLIC ACID1-Methyl-1H-pyrazole-5-carboxylicacidSCHEMBL262323CS-D17131-methyl-pyrazole-5-carboxylic acidSTK301313AKOS0003012002H-Pyrazole-3-carboxylic acid, 2-methyl-

Database identifiers

CAS
16034-46-1
PubChem CID
643158
DTXSID
DTXSID50349118
ChEMBL
CHEMBL2287221
ChEBI
CHEBI:74737
EC Number
673-167-6
Nikkaji
J1.982.776C

Properties

Computed structural properties

XLogP
0.1
Topological polar surface area
55.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
9

Physicochemical properties

Melting point
220 · 220-225 °C
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
3.03 · 3.03±0.25(Predicted)

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 47 reports by companies from 5 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

wgk
3
ridadr
2811
hs_code
29331990
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications

Uses1-Methyl-5-pyrazolecarboxylic acid is a biochemical reagent that can be used as a biological material or organic compound for life science related research.

Upstream & downstream products

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
Additional notes · 1 item

DefinitionChEBI: 1-methyl-pyrazole-5-carboxylic acid is a member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group substituents at position 5. 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.

Related reactions

50 records
New reaction record

Linked notes

Loading…