3-chloro-1H-pyrazol-5-amine

• ChemBase ID: 241949
• Molecular Formular: C3H4ClN3
• Molecular Mass: 117.53696
• Monoisotopic Mass: 117.00937482
• SMILES: n1[nH]c(cc1Cl)N
• Canonical SMILES: Clc1n[nH]c(c1)N
• InChI: InChI=1S/C3H4ClN3/c4-2-1-3(5)7-6-2/h1H,(H3,5,6,7)
• InChIKey: HLMGWUFWDSUGRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-chloro-2H-pyrazol-3-amine
• Synonyms: 3-chloro-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD19215351
• PubChem SID: 164297859
• PubChem CID: 55285516

CALCULATED PROPERTIES

• Acid pKa: 13.532549
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3618031
• LogD (pH = 7.4): 0.36201373
• Log P: 0.3620167
• Molar Refractivity: 29.5652 cm^3
• Polarizability: 10.306518 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 0.742

Product Information

• Purity: 95%