1-(4-methylphenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
Basic information
- CAS
1003750-79-5- Standard SMILES
Cc1ccc(-n2ncc(C(=O)O)c2C(C)C)cc1- InChIKey
VWUWIEZEBLTGHG-UHFFFAOYSA-N- Molecular formula
- C14H16N2O2
- Average molar mass
- 244.29 g/mol
- Monoisotopic mass
- 244.12117776
Names & identifiers
- Preferred name
- 1-(4-methylphenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
- IUPAC
- 1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
- English name
- 1-(4-methylphenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
- Molecular formula
- C14H16N2O2
- Molecular weight
- 244.29
Names & synonyms
1-(4-methylphenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid1003750-79-5RefChem:425904895-200-51-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acidDQB75079AKOS009185971CS-0247222EN300-36054G24243Z3354475661-(4-methylphenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylicacid
Show more names
1H-Pyrazole-4-carboxylic acid, 5-(1-methylethyl)-1-(4-methylphenyl)-
Database identifiers
- CAS
1003750-79-5- PubChem CID
- 8080972
- EC Number
- 895-200-5
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 298
Physicochemical properties
- Boiling point
- 396.7 · 396.7±37.0 °C(Predicted)
- Density
- 1.17 · 1.17±0.1 g/cm3(Predicted)
- pka
- 3.19 · 3.19±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Suppliers
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Related reactions
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Compound notes
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