1,3-dimethyl-1H-pyrazole-4-carbaldehyde

HCID 847285

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Basic information

CAS: 25016-12-0
Standard SMILES: Cc1nn(C)cc1C=O
InChIKey: IGJREDVLGVEPFI-UHFFFAOYSA-N
Molecular formula: C6H8N2O
Average molar mass: 124.14 g/mol
Monoisotopic mass: 124.06366288

Overview

1,3-Dimethyl-1H-pyrazole-4-carbaldehyde is an arenecarbaldehyde.

Names & identifiers

Preferred name: 1,3-dimethyl-1H-pyrazole-4-carbaldehyde
IUPAC: 1,3-dimethylpyrazole-4-carbaldehyde
English name: 1,3-DIMETHYL-1H-PYRAZOLE-4-CARBALDEHYDE
Molecular formula: C6H8N2O
Molecular weight: 124.14

Names & synonyms

1,3-Dimethyl-1H-pyrazole-4-carbaldehyde25016-12-01,3-Dimethyl-1H-pyrazole-4-carboxaldehydeDTXSID20357205RefChem:414561DTXCID90308264673-184-91,3-dimethylpyrazole-4-carbaldehyde1H-Pyrazole-4-carboxaldehyde, 1,3-dimethyl-MFCD00159635SCHEMBL3080281,3-Dimethyl-4-formylpyrazole

Show more names

AKOS B000370AKOS PAO-0261ART-CHEM-BB B000370TIMTEC-BB SBB0000171,3-Dimethylpyrazole-4-carboxaldehyde3-diMethyl-1H-pyrazole-4-carbaldehyde1,3-Dimethyl-1H-pyrazol-4-carbaldehyde

IGJREDVLGVSCHEMBL2517327CHEBI:229421IGJREDVLGVEPFI-UHFFFAOYSA-NALBB-000183SBB000017STK251872AKOS000164345

Database identifiers

CAS: 25016-12-0
PubChem CID: 847285
DTXSID: DTXSID20357205
ChEBI: CHEBI:229421
EC Number: 673-184-9
Nikkaji: J2.690.028J

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 34.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 116

Physicochemical properties

Melting point: 50 ℃ · 50℃
Boiling point: 98 · 98-100℃ (760 Torr)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Appearance: Off-white to light yellow Solid
InChI: InChI=1S/C6H8N2O/c1-5-6(4-9)3-8(2)7-5/h3-4H,1-2H3
InChIKey: IGJREDVLGVEPFI-UHFFFAOYSA-N
SMILES: N1(C)C=C(C=O)C(C)=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 332 · H332-H312-H315-H319-H335-H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code: 2933199090 · 2933199090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

hs_code: 2933199090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_class: IRRITANT
Hazard statements: H332-H312-H315-H319-H335-H302
Precautionary statements: P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Applications

Uses1,3-Dimethyl-1H-pyrazole-4-carbaldehyde is used in preparation of the inhibitors of SARM1 for the treatment or preventing of axonal degeneration.