4-benzoyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide

C25H18FN3O4S — CID 5101582

IUPAC4-benzoyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESO=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H18FN3O4S/c26-19-10-12-20(13-11-19)29-24(21-14-34(32,33)15-22(21)28-29)27-25(31)18-8-6-17(7-9-18)23(30)16-4-2-1-3-5-16/h1-13H,14-15H2,(H,27,31)
InChIKeyCTBZQZSPWRUGLJ-UHFFFAOYSA-N
MW475.50 g/mol
LogP3.92
Rot. Bonds5

About 4-benzoyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide

4-benzoyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 5101582) has the molecular formula C25H18FN3O4S and a molecular weight of 475.50 g/mol. Its IUPAC name is 4-benzoyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-benzoyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
PubChem CID5101582
Molecular FormulaC25H18FN3O4S
Molecular Weight475.50 g/mol
Exact Mass475.10
IUPAC Name4-benzoyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESO=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H18FN3O4S/c26-19-10-12-20(13-11-19)29-24(21-14-34(32,33)15-22(21)28-29)27-25(31)18-8-6-17(7-9-18)23(30)16-4-2-1-3-5-16/h1-13H,14-15H2,(H,27,31)
InChIKeyCTBZQZSPWRUGLJ-UHFFFAOYSA-N
XLogP3.92
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3352737
N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5084952
N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-nitrobenzamide
CID 4174562
(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)carbamic acid
CID 71014545
3-chloro-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide
CID 4127266
N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(1S)-1-phenylethyl]oxamide
CID 41411930
N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methylbenzamide
CID 3624344
3-methyl-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5066283
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]naphthalene-2-carboxamide
CID 5077987
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 16807889
N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-3-nitrobenzamide
CID 3276414
4-methoxy-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5111017

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The IUPAC name of 4-benzoyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (CID 5101582) is 4-benzoyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-benzoyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The canonical SMILES for 4-benzoyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 4-benzoyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The InChIKey is CTBZQZSPWRUGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O4S/c26-19-10-12-20(13-11-19)29-24(21-14-34(32,33)15-22(21)28-29)27-25(31)18-8-6-17(7-9-18)23(30)16-4-2-1-3-5-16/h1-13H,14-15H2,(H,27,31).
What are the key properties of 4-benzoyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
4-benzoyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide has a molecular weight of 475.50 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 5101582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).