1-(trimethyl-1H-pyrazol-4-yl)propan-1-amine

• ChemBase ID: 284092
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: c1(c(nn(c1C)C)C)C(N)CC
• Canonical SMILES: CCC(c1c(C)nn(c1C)C)N
• InChI: InChI=1S/C9H17N3/c1-5-8(10)9-6(2)11-12(4)7(9)3/h8H,5,10H2,1-4H3
• InChIKey: AWGVOPVZUSQWFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(trimethyl-1H-pyrazol-4-yl)propan-1-amine
• IUPAC Traditional name: 1-(trimethylpyrazol-4-yl)propan-1-amine
• Synonyms: 1-(trimethyl-1H-pyrazol-4-yl)propan-1-amine

Database IDs

• MDL Number: MFCD06804120
• PubChem SID: 180669623
• PubChem CID: 23005818

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1786575
• LogD (pH = 7.4): -1.149042
• Log P: 0.7969032
• Molar Refractivity: 62.1188 cm^3
• Polarizability: 19.46819 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.485

Product Information

• Purity: 95%