3-(2-chlorophenyl)-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide

C22H16ClFN4O4S — CID 3335856

IUPAC3-(2-chlorophenyl)-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2
InChIInChI=1S/C22H16ClFN4O4S/c1-12-19(20(27-32-12)15-4-2-3-5-17(15)23)22(29)25-21-16-10-33(30,31)11-18(16)26-28(21)14-8-6-13(24)7-9-14/h2-9H,10-11H2,1H3,(H,25,29)
InChIKeyUNGXKIRCUIDINZ-UHFFFAOYSA-N
MW486.91 g/mol
LogP4.31
Rot. Bonds4

About 3-(2-chlorophenyl)-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 3335856) has the molecular formula C22H16ClFN4O4S and a molecular weight of 486.91 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID3335856
Molecular FormulaC22H16ClFN4O4S
Molecular Weight486.91 g/mol
Exact Mass486.06
IUPAC Name3-(2-chlorophenyl)-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2
InChIInChI=1S/C22H16ClFN4O4S/c1-12-19(20(27-32-12)15-4-2-3-5-17(15)23)22(29)25-21-16-10-33(30,31)11-18(16)26-28(21)14-8-6-13(24)7-9-14/h2-9H,10-11H2,1H3,(H,25,29)
InChIKeyUNGXKIRCUIDINZ-UHFFFAOYSA-N
XLogP4.31
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.91
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-chlorophenyl)-5-methyl-N-(2-(o-tolyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)isoxazole-4-carboxamide
CID 3243941
3-(2-chlorophenyl)-N-(2-(2,4-dimethylphenyl)-5,5-dioxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-5-methylisoxazole-4-carboxamide
CID 3238491
3-(2-chlorophenyl)-5-methyl-N-[2-(4-methylphenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]isoxazole-4-carboxamide
CID 3241882
3-(2-chlorophenyl)-5-methyl-N-[2-(2-methylphenyl)-5,5-dioxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]isoxazole-4-carboxamide
CID 3238476
3-(2-chlorophenyl)-N-(2-(4-methoxyphenyl)-5,5-dioxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-5-methylisoxazole-4-carboxamide
CID 3241298
N-(2-(tert-butyl)-5,5-dioxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamide
CID 3475496
3-(2-chlorophenyl)-N-(2-(2,3-dimethylphenyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-5-methylisoxazole-4-carboxamide
CID 4609120
3-(2-chlorophenyl)-N-(1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl)-5-methylisoxazole-4-carboxamide
CID 135949167
3-(2-chlorophenyl)-5-methyl-N-(3-methyl-1-(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)-1H-pyrazol-5-yl)isoxazole-4-carboxamide
CID 136264526
3-(2-chlorophenyl)-N-(2-(4-fluorophenyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-5-methylisoxazole-4-carboxamide
CID 4337143
3-(2-chlorophenyl)-N-(2-(3,5-dimethylphenyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-5-methylisoxazole-4-carboxamide
CID 4146243
3-(2-chloro-6-fluorophenyl)-N-(2,5-dimethylpyrazol-3-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 2818763

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide (CID 3335856) is 3-(2-chlorophenyl)-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2.
What is the InChIKey of 3-(2-chlorophenyl)-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is UNGXKIRCUIDINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O4S/c1-12-19(20(27-32-12)15-4-2-3-5-17(15)23)22(29)25-21-16-10-33(30,31)11-18(16)26-28(21)14-8-6-13(24)7-9-14/h2-9H,10-11H2,1H3,(H,25,29).
What are the key properties of 3-(2-chlorophenyl)-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 486.91 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 3335856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).