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

• ChemBase ID: 308977
• Molecular Formular: C6H10ClN3
• Molecular Mass: 159.6167
• Monoisotopic Mass: 159.05632502
• SMILES: n1n(cc(c1)Cl)CCCN
• Canonical SMILES: NCCCn1cc(cn1)Cl
• InChI: InChI=1S/C6H10ClN3/c7-6-4-9-10(5-6)3-1-2-8/h4-5H,1-3,8H2
• InChIKey: KDYCSGUDPHYMFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-1H-pyrazol-1-yl)propan-1-amine
• IUPAC Traditional name: 3-(4-chloropyrazol-1-yl)propan-1-amine
• Synonyms: 3-(4-chloro-1H-pyrazol-1-yl)-1-propanamine

Database IDs

• CAS Number: 1006447-90-0
• MDL Number: MFCD03419760

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.75776
• LogD (pH = 7.4): -2.396768
• Log P: 0.2681265
• Molar Refractivity: 52.5814 cm^3
• Polarizability: 16.025446 Å^3
• Polar Surface Area: 43.84 Å^2