JH1
- Molecular formula
- C13 H14 F N3 O
- Molecular weight (g/mol)
- 247.27
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide
- SMILES
- CCn1cc(cn1)C(=O)NCc2ccc(cc2)F
- Isomeric SMILES
- CCn1cc(cn1)C(=O)NCc2ccc(cc2)F
- InChI
- InChI=1S/C13H14FN3O/c1-2-17-9-11(8-16-17)13(18)15-7-10-3-5-12(14)6-4-10/h3-6,8-9H,2,7H2,1H3,(H,15,18)
- InChIKey
- JRTRCSIVSIKKCQ-UHFFFAOYSA-N
Chemical & physical properties
- HBA
- 3
- HBD
- 1
- TPSA (Ų)
- 46.92
- cLogP
- 1.97
- Chiral atoms
- 0
- Molar refractivity
- 65.47
- Rings
- 2
- Aromatic rings
- 2
- Fraction Csp³
- 0.23
- Formal charge
- 0
Calculated properties
QED0.897
NPScore-0.490922905
SAScore7.276445781