(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methanamine

• ChemBase ID: 308674
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: c1(c(n(nc1C)CCC)C)CN
• Canonical SMILES: CCCn1nc(c(c1C)CN)C
• InChI: InChI=1S/C9H17N3/c1-4-5-12-8(3)9(6-10)7(2)11-12/h4-6,10H2,1-3H3
• InChIKey: FBVYPJIXOJSHCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methanamine
• IUPAC Traditional name: (3,5-dimethyl-1-propylpyrazol-4-yl)methanamine
• Synonyms: 1-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methanamine

Database IDs

• CAS Number: 1006458-74-7
• MDL Number: MFCD04970265

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1900227
• LogD (pH = 7.4): -0.9418968
• Log P: 0.7371361
• Molar Refractivity: 62.4486 cm^3
• Polarizability: 19.46843 Å^3
• Polar Surface Area: 43.84 Å^2