N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]cyclopentanamine

• ChemBase ID: 91395
• Molecular Formular: C12H21N3
• Molecular Mass: 207.31524
• Monoisotopic Mass: 207.17354769
• SMILES: [nH]1nc(c(c1C)CCNC1CCCC1)C
• Canonical SMILES: Cc1[nH]nc(c1CCNC1CCCC1)C
• InChI: InChI=1S/C12H21N3/c1-9-12(10(2)15-14-9)7-8-13-11-5-3-4-6-11/h11,13H,3-8H2,1-2H3,(H,14,15)
• InChIKey: JGEAEMXHVQOQMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]cyclopentanamine
• IUPAC Traditional name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]cyclopentanamine
• Synonyms: 3,5-Dimethyl-4'-(N-2-cyclopentylaminoethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD00447549
• PubChem SID: 162078094
• PubChem CID: 3260656

CALCULATED PROPERTIES

• Acid pKa: 16.281271
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4214604
• LogD (pH = 7.4): -0.9235695
• Log P: 1.8100733
• Molar Refractivity: 63.9028 cm^3
• Polarizability: 24.273327 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant