N-methyl-5-(propan-2-yl)-1H-pyrazol-3-amine

• ChemBase ID: 278833
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: c1c([nH]nc1NC)C(C)C
• Canonical SMILES: CNc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C7H13N3/c1-5(2)6-4-7(8-3)10-9-6/h4-5H,1-3H3,(H2,8,9,10)
• InChIKey: UKIBLLJCNXFDLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-(propan-2-yl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-isopropyl-N-methyl-1H-pyrazol-3-amine
• Synonyms: N-methyl-5-(propan-2-yl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD17282959
• PubChem SID: 164334743
• PubChem CID: 54595009

CALCULATED PROPERTIES

• Acid pKa: 16.063957
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4136236
• LogD (pH = 7.4): 1.4314893
• Log P: 1.431722
• Molar Refractivity: 44.398 cm^3
• Polarizability: 15.548732 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.855

Product Information

• Purity: 95%