[(1-methyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amine

• ChemBase ID: 261940
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: n1n(cc(c1)CNC(C)C)C
• Canonical SMILES: CC(NCc1cnn(c1)C)C
• InChI: InChI=1S/C8H15N3/c1-7(2)9-4-8-5-10-11(3)6-8/h5-7,9H,4H2,1-3H3
• InChIKey: NCQZOTZKSQUJRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-methyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amine
• IUPAC Traditional name: isopropyl[(1-methylpyrazol-4-yl)methyl]amine
• Synonyms: [(1-methyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amine; N-[(1-methyl-1H-pyrazol-4-yl)methyl]propan-2-amine

Database IDs

• CAS Number: 1015846-23-7
• MDL Number: MFCD09055384
• PubChem SID: 164317850
• PubChem CID: 28065244

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.38942
• LogD (pH = 7.4): -1.0963529
• Log P: 0.7328377
• Molar Refractivity: 57.3768 cm^3
• Polarizability: 17.785963 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.463

Product Information

• Purity: 95%