1-{[(4-chloro-1H-pyrazol-5-yl)methylidene]amino}-3-methylurea

• ChemBase ID: 84543
• Molecular Formular: C6H8ClN5O
• Molecular Mass: 201.61362
• Monoisotopic Mass: 201.04173758
• SMILES: n1cc(c([nH]1)/C=N/NC(=O)NC)Cl
• Canonical SMILES: CNC(=O)N/N=C/c1c(Cl)cn[nH]1
• InChI: InChI=1S/C6H8ClN5O/c1-8-6(13)12-10-3-5-4(7)2-9-11-5/h2-3H,1H3,(H,9,11)(H2,8,12,13)
• InChIKey: LQBJFLNUYRLBGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(4-chloro-1H-pyrazol-5-yl)methylidene]amino}-3-methylurea
• IUPAC Traditional name: 1-{[(4-chloro-2H-pyrazol-3-yl)methylidene]amino}-3-methylurea
• Synonyms: N1-methyl-2-[(4-chloro-1H-pyrazol-5-yl)methylidene]hydrazine-1-carboxamide

Database IDs

• MDL Number: MFCD00106762
• PubChem SID: 162071659
• PubChem CID: 5937724

CALCULATED PROPERTIES

• Acid pKa: 11.574006
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.17268987
• LogD (pH = 7.4): -0.17270622
• Log P: -0.17267936
• Molar Refractivity: 49.5081 cm^3
• Polarizability: 17.800028 Å^3
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true