3-(cyclohexylmethyl)-1H-pyrazol-5-amine

• ChemBase ID: 261414
• Molecular Formular: C10H17N3
• Molecular Mass: 179.26208
• Monoisotopic Mass: 179.14224756
• SMILES: n1[nH]c(cc1CC1CCCCC1)N
• Canonical SMILES: Nc1[nH]nc(c1)CC1CCCCC1
• InChI: InChI=1S/C10H17N3/c11-10-7-9(12-13-10)6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,11,12,13)
• InChIKey: XNVIUFYBFOAEOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclohexylmethyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(cyclohexylmethyl)-2H-pyrazol-3-amine
• Synonyms: 3-(cyclohexylmethyl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD10693195
• PubChem SID: 164317324
• PubChem CID: 43115677

CALCULATED PROPERTIES

• Acid pKa: 14.677492
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9424825
• LogD (pH = 7.4): 1.9708942
• Log P: 1.9712688
• Molar Refractivity: 54.0679 cm^3
• Polarizability: 20.350302 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 2.783

Product Information

• Purity: 95%