(3-ethyl-1-methyl-1H-pyrazol-4-yl)methanamine

• ChemBase ID: 246560
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: c1(c(nn(c1)C)CC)CN
• Canonical SMILES: CCc1nn(cc1CN)C
• InChI: InChI=1S/C7H13N3/c1-3-7-6(4-8)5-10(2)9-7/h5H,3-4,8H2,1-2H3
• InChIKey: OMBFBHQSTJWJJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethyl-1-methyl-1H-pyrazol-4-yl)methanamine
• IUPAC Traditional name: (3-ethyl-1-methylpyrazol-4-yl)methanamine
• Synonyms: (3-ethyl-1-methyl-1H-pyrazol-4-yl)methanamine

Database IDs

• MDL Number: MFCD08700588
• PubChem SID: 164302470
• PubChem CID: 23005620

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5632658
• LogD (pH = 7.4): -1.2997254
• Log P: 0.35878032
• Molar Refractivity: 52.6532 cm^3
• Polarizability: 15.861433 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.043

Product Information

• Purity: 95%