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

• ChemBase ID: 57232
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: [nH]1nc(cc1C)CC(C)N
• Canonical SMILES: CC(Cc1n[nH]c(c1)C)N
• InChI: InChI=1S/C7H13N3/c1-5(8)3-7-4-6(2)9-10-7/h4-5H,3,8H2,1-2H3,(H,9,10)
• InChIKey: OHGJHBXVKFERPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyl-1H-pyrazol-5-yl)propan-2-amine; 1-(5-methyl-1H-pyrazol-3-yl)propan-2-amine
• IUPAC Traditional name: 1-(5-methyl-2H-pyrazol-3-yl)propan-2-amine; 1-(5-methyl-1H-pyrazol-3-yl)propan-2-amine
• Synonyms: 1-(3-methyl-1H-pyrazol-5-yl)propan-2-amine; [1-Methyl-2-(5-methyl-1H-pyrazol-3-yl)ethyl]amine; 1-(5-methyl-1H-pyrazol-3-yl)propan-2-amine

Database IDs

• CAS Number: 1025087-55-1
• MDL Number: MFCD05022480
• PubChem SID: 162061995
• PubChem CID: 5102523

CALCULATED PROPERTIES

• Acid pKa: 15.226977
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0904732
• LogD (pH = 7.4): -2.546866
• Log P: -0.0688957
• Molar Refractivity: 41.972 cm^3
• Polarizability: 15.866562 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.12

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%