1-(1-methyl-1H-pyrazol-3-yl)pyrrolidin-3-amine

• ChemBase ID: 276424
• Molecular Formular: C8H14N4
• Molecular Mass: 166.22356
• Monoisotopic Mass: 166.12184647
• SMILES: c1(nn(cc1)C)N1CC(CC1)N
• Canonical SMILES: NC1CCN(C1)c1ccn(n1)C
• InChI: InChI=1S/C8H14N4/c1-11-4-3-8(10-11)12-5-2-7(9)6-12/h3-4,7H,2,5-6,9H2,1H3
• InChIKey: HWMQIGXDBKSZNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrazol-3-yl)pyrrolidin-3-amine
• IUPAC Traditional name: 1-(1-methylpyrazol-3-yl)pyrrolidin-3-amine
• Synonyms: 1-(1-methyl-1H-pyrazol-3-yl)pyrrolidin-3-amine

Database IDs

• MDL Number: MFCD19382184
• PubChem SID: 164332334
• PubChem CID: 54594181

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7609112
• LogD (pH = 7.4): -2.0787108
• Log P: 0.25482532
• Molar Refractivity: 60.2199 cm^3
• Polarizability: 18.189526 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.45

Product Information

• Purity: 95%