3-(1-methyl-1H-pyrazol-4-yl)propan-1-amine

• ChemBase ID: 58756
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1(ncc(c1)CCCN)C
• Canonical SMILES: NCCCc1cnn(c1)C
• InChI: InChI=1S/C7H13N3/c1-10-6-7(5-9-10)3-2-4-8/h5-6H,2-4,8H2,1H3
• InChIKey: UFYZSPYVYKTZCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-4-yl)propan-1-amine
• IUPAC Traditional name: 3-(1-methylpyrazol-4-yl)propan-1-amine
• Synonyms: 3-(1-methyl-1H-pyrazol-4-yl)-1-propanamine; [3-(1-Methyl-1H-pyrazol-4-yl)propyl]amine; 3-(1-methyl-1H-pyrazol-4-yl)propan-1-amine

Database IDs

• CAS Number: 1211488-02-6
• MDL Number: MFCD09913619
• PubChem SID: 162063519
• PubChem CID: 47003365

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7600076
• LogD (pH = 7.4): -2.2373934
• Log P: 0.26010418
• Molar Refractivity: 52.7908 cm^3
• Polarizability: 15.867782 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.303

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%