4-amino-N-cyclopentyl-1-ethyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 57099
• Molecular Formular: C11H18N4O
• Molecular Mass: 222.28682
• Monoisotopic Mass: 222.14806122
• SMILES: n1(cc(c(n1)C(=O)NC1CCCC1)N)CC
• Canonical SMILES: CCn1nc(c(c1)N)C(=O)NC1CCCC1
• InChI: InChI=1S/C11H18N4O/c1-2-15-7-9(12)10(14-15)11(16)13-8-5-3-4-6-8/h7-8H,2-6,12H2,1H3,(H,13,16)
• InChIKey: DUYYUSBQLFBCIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-cyclopentyl-1-ethyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 4-amino-N-cyclopentyl-1-ethylpyrazole-3-carboxamide
• Synonyms: 4-Amino-N-cyclopentyl-1-ethyl-1H-pyrazole-3-carboxamide

Database IDs

• MDL Number: MFCD04971116
• PubChem SID: 162061862
• PubChem CID: 7017839

CALCULATED PROPERTIES

• Acid pKa: 13.901068
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3938558
• LogD (pH = 7.4): 1.3938563
• Log P: 1.3938564
• Molar Refractivity: 74.4267 cm^3
• Polarizability: 23.221464 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false