4-ethyl-5-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 5457
• Molecular Formular: C7H10N6O
• Molecular Mass: 194.1939
• Monoisotopic Mass: 194.09160897
• SMILES: O=c1c(CC)c(C)[nH]n1c1[nH]nnn1
• Canonical SMILES: CCc1c(C)[nH]n(c1=O)c1nnn[nH]1
• InChI: InChI=1S/C7H10N6O/c1-3-5-4(2)10-13(6(5)14)7-8-11-12-9-7/h10H,3H2,1-2H3,(H,8,9,11,12)
• InChIKey: WAVWUEFMWJZZFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-ethyl-5-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-3-one
• Synonyms: 4-ethyl-5-methyl-2-(1H-tetrazol-5-yl)-1,2-dihydro-3H-pyrazol-3-one

Database IDs

• PubChem SID: 99444295; 160968885
• PubChem CID: 5305969

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -0.7863271
• LogD (pH = 7.4): -1.7068795
• Log P: 0.057036743
• Molar Refractivity: 62.827 cm^3
• Polarizability: 17.934074 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.646159
• H Acceptors: 5

ALOGPS 2.1

• Log P: -0.63
• LOG S: -2.03
• Solubility (Water): 1.81e+00 g/l

DETAILS

DrugBank - DB07824

Drug information: experimental