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

• ChemBase ID: 276546
• Molecular Formular: C8H14N4
• Molecular Mass: 166.22356
• Monoisotopic Mass: 166.12184647
• SMILES: c1(N2CC(CC2)N)cn(nc1)C
• Canonical SMILES: NC1CCN(C1)c1cnn(c1)C
• InChI: InChI=1S/C8H14N4/c1-11-6-8(4-10-11)12-3-2-7(9)5-12/h4,6-7H,2-3,5,9H2,1H3
• InChIKey: AVSGFFKFDBTKQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12195704
• PubChem SID: 164332456
• PubChem CID: 43535099

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3514104
• LogD (pH = 7.4): -2.6744006
• Log P: -0.3396322
• Molar Refractivity: 59.9064 cm^3
• Polarizability: 18.196953 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%