3,5-Dimethyl-1-propyl-1H-pyrazole-4-carboxylic acid
Basic information
- CAS
957503-86-5- Standard SMILES
CCCn1nc(C)c(C(=O)O)c1C- InChIKey
CNDXZAQYWMOIFV-UHFFFAOYSA-N- Molecular formula
- C9H14N2O2
- Average molar mass
- 182.22 g/mol
- Monoisotopic mass
- 182.10552769
Names & identifiers
- Preferred name
- 3,5-Dimethyl-1-propyl-1H-pyrazole-4-carboxylic acid
- IUPAC
- 3,5-dimethyl-1-propylpyrazole-4-carboxylic acid
- English name
- 3,5-DIMETHYL-1-PROPYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
- Molecular formula
- C9H14N2O2
- Molecular weight
- 182.22
Names & synonyms
3,5-Dimethyl-1-propyl-1H-pyrazole-4-carboxylic acid957503-86-53,5-dimethyl-1-propylpyrazole-4-carboxylic acidSCHEMBL20378348AKOS003672571CS-0231160EN300-107281G484031-propyl-3,5-dimethylpyrazole-4-carboxylic acid3,5-dimethyl-1-propyl-pyrazole-4-carboxylic acid3,5-Dimethyl-1-propyl-1H-pyrazole-4-carboxylicacidZ431978282
Show more names
AKOS PAO-03403,5-Dimethyl-1-propyl-1H-pyrazol-4-carboxylic acid1H-Pyrazole-4-carboxylic acid, 3,5-dimethyl-1-propyl-
Database identifiers
- CAS
957503-86-5- PubChem CID
- 3147137
- EC Number
- 193-621-2
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 196
Physicochemical properties
- Melting point
- 220 · 220-221 °C
- Boiling point
- 320.3 · 320.3±37.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- pka
- 3.75 · 3.75±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
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Related reactions
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Compound notes
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