3-tert-butyl-1-methyl-1H-pyrazole-5-carboxylic acid

HCID 720529CAS 175277-11-9

Substructure search Find similar structures

Basic information

Standard SMILES: Cn1nc(C(C)(C)C)cc1C(=O)O
InChIKey: SFSXXMXHJOSBAZ-UHFFFAOYSA-N
Molecular formula: C9H14N2O2
Average molar mass: 182.22 g/mol
Monoisotopic mass: 182.10552769

Names & identifiers

Preferred name: 3-tert-butyl-1-methyl-1H-pyrazole-5-carboxylic acid
IUPAC: 3-tert-butyl-1-methylpyrazole-5-carboxylic acid
English name: 3-(tert-Butyl)-1-methyl-1H-pyrazole-5-carboxylic acid
Molecular formula: C9H14N2O2
Molecular weight: 182.22

Names & synonyms

3-tert-butyl-1-methyl-1H-pyrazole-5-carboxylic acidRefChem:505349874-977-4175277-11-93-(tert-butyl)-1-methyl-1h-pyrazole-5-carboxylic acid3-tert-butyl-1-methylpyrazole-5-carboxylic acid1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-1-methyl-5-tert-butyl-2-methylpyrazole-3-carboxylic acidMFCD001738125-tert-Butyl-2-methyl-2H-pyrazole-3-carboxylic acid3-(tert-Butyl)-1-methyl-1H-pyrazole-5-carboxylicacid3-(tert-butyl)-1-methylpyrazole-5-carboxylic acid

Show more names

BUTTPARK 52\11-22TIMTEC-BB SBB0102223-(tert-Butyl)-5-carboxy-1-methyl-1H-pyrazole3-(T-BUTYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID5-tert-Butyl-2-methyl-2H-pyrazol-3-carboxylic acid3-(tert-Butyl)-1-methyl-1H-pyrazole-carboxylic acid5-TERT-BUTYL-2-METHYL-2 H-PYRAZOLE-3-CARBOXYLIC ACID

Maybridge1_0086713-tert-Butyl-1-methylpyrazole-5-carboxylicAcidMLS000714800SCHEMBL1572486CHEMBL1359408HMS566C03DTXSID70352164SFSXXMXHJOSBAZ-UHFFFAOYSA-N

Database identifiers

CAS: 175277-11-9
PubChem CID: 720529
DTXSID: DTXSID70352164
ChEMBL: CHEMBL1359408
EC Number: 874-977-4

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 210

Experimental & physicochemical properties

Solubility>27.3 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 151 °C · 151 °C
Boiling point: 317.7 · 317.7±30.0 °C(Predicted)
Density: 1.13 · 1.13
storage temp.: Sealed in dry,Room Temperature
pka: 3.15 · 3.15±0.25(Predicted)
Appearance: White to off-white Solid
CAS DataBase Reference: 175277 · 175277-11-9(CAS DataBase Reference)
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 · 26-36/37/39-37/39
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 2 reports by companies from 1 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: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36/37/39-37/39
hazard_class: IRRITANT
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313