ethyl 3-methyl-5-(phenylamino)-1H-pyrazole-4-carboxylate
Basic information
- CAS
4501-60-4- Standard SMILES
CCOC(=O)c1c(Nc2ccccc2)n[nH]c1C- InChIKey
KKCODVXPLCOIJD-UHFFFAOYSA-N- Molecular formula
- C13H15N3O2
- Average molar mass
- 245.28 g/mol
- Monoisotopic mass
- 245.11642673
Overview
See also: Ethyl 5-anilino-3-methyl-4-pyrazolecarboxylate (annotation moved to).
Names & identifiers
- Preferred name
- ethyl 3-methyl-5-(phenylamino)-1H-pyrazole-4-carboxylate
- IUPAC
- ethyl 3-anilino-5-methyl-1H-pyrazole-4-carboxylate
- English name
- 1H-Pyrazole-4-carboxylic acid, 3-methyl-5-(phenylamino)-, ethyl ester
- Molecular formula
- C13H15N3O2
- Molecular weight
- 245.28
Names & synonyms
4501-60-4ethyl 3-methyl-5-(phenylamino)-1H-pyrazole-4-carboxylateethyl 5-anilino-3-methyl-1H-pyrazole-4-carboxylateAC1N4D2JEthyl 3-anilino-5-methyl-1H-pyrazole-4-carboxylateSCHEMBL10488775DTXSID10399992KKCODVXPLCOIJD-UHFFFAOYSA-NAKOS003674585ST079670ethyl 3-methyl-5-(phenylamino)pyrazole-4-carboxylate5-Methyl-3-phenylamino-1H-pyrazole-4-carboxylic acid, ethyl ester
Show more names
ETHYL 5-ANILINO-3-METHYL-4-PYRAZOLECARBOXYLATE1H-Pyrazole-4-carboxylic acid, 3-methyl-5-(phenylamino)-, ethyl ester
Database identifiers
- CAS
4501-60-4- PubChem CID
- 4153579
- DTXSID
DTXSID10399992
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 67 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 279
Physicochemical properties
- Melting point
- 171 °C · 171 °C
- Boiling point
- 423.3 · 423.3±45.0 °C(Predicted)
- Density
- 1.24 · 1.240±0.06 g/cm3(Predicted)
- pka
- 12.42 · 12.42±0.50(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H335
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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 statements
- H319-H315-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Suppliers
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Related reactions
2 records
Compound notes
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