A1H9R
- Molecular formula
- C11 H17 N3 O
- Molecular weight (g/mol)
- 207.28
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- ~{N}-(cyclobutylmethyl)-1,3-dimethyl-pyrazole-4-carboxamide
- SMILES
- Cc1c(cn(n1)C)C(=O)NCC2CCC2
- Isomeric SMILES
- Cc1c(cn(n1)C)C(=O)NCC2CCC2
- InChI
- InChI=1S/C11H17N3O/c1-8-10(7-14(2)13-8)11(15)12-6-9-4-3-5-9/h7,9H,3-6H2,1-2H3,(H,12,15)
- InChIKey
- LNNVYJLFRUGBHR-UHFFFAOYSA-N
Chemical & physical properties
- HBA
- 3
- HBD
- 1
- TPSA (Ų)
- 46.92
- cLogP
- 1.26
- Chiral atoms
- 0
- Molar refractivity
- 57.62
- Rings
- 2
- Aromatic rings
- 1
- Fraction Csp³
- 0.64
- Formal charge
- 0
Calculated properties
QED0.811
NPScore-0.435648932
SAScore7.69161263