3-methyl-1-(3-methylbutyl)-1H-pyrazol-5-amine

• ChemBase ID: 307334
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: n1(c(cc(n1)C)N)CCC(C)C
• Canonical SMILES: CC(CCn1nc(cc1N)C)C
• InChI: InChI=1S/C9H17N3/c1-7(2)4-5-12-9(10)6-8(3)11-12/h6-7H,4-5,10H2,1-3H3
• InChIKey: WHTGOVCAWBYHEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3524-38-7
• MDL Number: MFCD08691579

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3758774
• LogD (pH = 7.4): 1.4033968
• Log P: 1.4037592
• Molar Refractivity: 61.9288 cm^3
• Polarizability: 19.15686 Å^3
• Polar Surface Area: 43.84 Å^2