2-methyl-3-(1H-pyrazol-1-yl)propan-1-amine

• ChemBase ID: 258783
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1(nccc1)CC(CN)C
• Canonical SMILES: NCC(Cn1cccn1)C
• InChI: InChI=1S/C7H13N3/c1-7(5-8)6-10-4-2-3-9-10/h2-4,7H,5-6,8H2,1H3
• InChIKey: ALKBHLMMLZCTGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06805015
• PubChem SID: 164314693
• PubChem CID: 19616566

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.882968
• LogD (pH = 7.4): -2.5343556
• Log P: 0.14340536
• Molar Refractivity: 52.193 cm^3
• Polarizability: 15.946587 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.311

Product Information

• Purity: 95%