3-(4-Isobutylphenyl)-1-(4-methylphenyl)-1H-pyrazole-5-carboxylic acid
Basic information
- CAS
618102-90-2- Standard SMILES
Cc1ccc(-n2nc(-c3ccc(CC(C)C)cc3)cc2C(=O)O)cc1- InChIKey
HQACGJOFVYYNFD-UHFFFAOYSA-N- Molecular formula
- C21H22N2O2
- Average molar mass
- 334.4 g/mol
- Monoisotopic mass
- 334.16812795
Names & identifiers
- Preferred name
- 3-(4-Isobutylphenyl)-1-(4-methylphenyl)-1H-pyrazole-5-carboxylic acid
- IUPAC
- 1-(4-methylphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
- English name
- 3-(4-Isobutylphenyl)-1-p-tolyl-1H-pyrazole-5-carboxylic acid
- Molecular formula
- C21H22N2O2
- Molecular weight
- 334.41
Names & synonyms
618102-90-23-(4-ISOBUTYLPHENYL)-1-(4-METHYLPHENYL)-1H-PYRAZOLE-5-CARBOXYLIC ACIDRefChem:493171648-850-73-(4-ISOBUTYLPHENYL)-1-P-TOLYL-1H-PYRAZOLE-5-CARBOXYLIC ACID3-(4-Isobutylphenyl)-1-(p-tolyl)-1H-pyrazole-5-carboxylic acidAKOS024412242SALOR-INT L323691-1EA1H-Pyrazole-5-carboxylic acid, 1-(4-methylphenyl)-3-[4-(2-methylpropyl)phenyl]-
Database identifiers
- CAS
618102-90-2- PubChem CID
- 3684571
- EC Number
- 648-850-7
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 437
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H413
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 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 CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H413
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…