4-(4-amino-1H-pyrazol-1-yl)butanamide

• ChemBase ID: 37945
• Molecular Formular: C7H12N4O
• Molecular Mass: 168.19638
• Monoisotopic Mass: 168.10111102
• SMILES: n1n(cc(c1)N)CCCC(=O)N
• Canonical SMILES: NC(=O)CCCn1ncc(c1)N
• InChI: InChI=1S/C7H12N4O/c8-6-4-10-11(5-6)3-1-2-7(9)12/h4-5H,1-3,8H2,(H2,9,12)
• InChIKey: FXEANMJANRFKGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-amino-1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: 4-(4-aminopyrazol-1-yl)butanamide
• Synonyms: 4-(4-Amino-1H-pyrazol-1-yl)butanamide

Database IDs

• CAS Number: 1172325-06-2
• MDL Number: MFCD12028401
• PubChem SID: 161001252
• PubChem CID: 25220782

CALCULATED PROPERTIES

• Acid pKa: 16.089817
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2311445
• LogD (pH = 7.4): -1.2311059
• Log P: -1.2311054
• Molar Refractivity: 57.023 cm^3
• Polarizability: 16.88622 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false