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

• ChemBase ID: 57435
• Molecular Formular: C10H17N3
• Molecular Mass: 179.26208
• Monoisotopic Mass: 179.14224756
• SMILES: n1(c(ccn1)N)CC1CCCCC1
• Canonical SMILES: Nc1ccnn1CC1CCCCC1
• InChI: InChI=1S/C10H17N3/c11-10-6-7-12-13(10)8-9-4-2-1-3-5-9/h6-7,9H,1-5,8,11H2
• InChIKey: HQBNRQCHZMQTON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3524-26-3
• MDL Number: MFCD06655724
• PubChem SID: 162062198
• PubChem CID: 4962298

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7720187
• LogD (pH = 7.4): 1.775707
• Log P: 1.7757542
• Molar Refractivity: 64.6601 cm^3
• Polarizability: 20.350018 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.122

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%