3-methyl-4,5-dihydro-1H-pyrazole hydrochloride

• ChemBase ID: 79546
• Molecular Formular: C4H9ClN2
• Molecular Mass: 120.58066
• Monoisotopic Mass: 120.04542598
• SMILES: N1=C(CCN1)C.Cl
• Canonical SMILES: CC1=NNCC1.Cl
• InChI: InChI=1S/C4H8N2.ClH/c1-4-2-3-5-6-4;/h5H,2-3H2,1H3;1H
• InChIKey: IETCRQZRJAJILX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4,5-dihydro-1H-pyrazole hydrochloride
• IUPAC Traditional name: 3-methyl-4,5-dihydro-1H-pyrazole hydrochloride
• Synonyms: 3-methyl-4,5-dihydro-1H-pyrazole hydrochloride

Database IDs

• MDL Number: MFCD00100516
• PubChem SID: 162044309
• PubChem CID: 2775197

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.062497474
• LogD (pH = 7.4): -0.016140757
• Log P: -0.015516547
• Molar Refractivity: 35.2038 cm^3
• Polarizability: 9.52133 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true