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

C18H13BrFN3O3S — CID 3352737

IUPAC4-bromo-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(Br)cc1
InChIInChI=1S/C18H13BrFN3O3S/c19-12-3-1-11(2-4-12)18(24)21-17-15-9-27(25,26)10-16(15)22-23(17)14-7-5-13(20)6-8-14/h1-8H,9-10H2,(H,21,24)
InChIKeyIQNBIISOUAREPY-UHFFFAOYSA-N
MW450.29 g/mol
LogP3.45
Rot. Bonds3

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

4-bromo-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 3352737) has the molecular formula C18H13BrFN3O3S and a molecular weight of 450.29 g/mol. Its IUPAC name is 4-bromo-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
PubChem CID3352737
Molecular FormulaC18H13BrFN3O3S
Molecular Weight450.29 g/mol
Exact Mass448.98
IUPAC Name4-bromo-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(Br)cc1
InChIInChI=1S/C18H13BrFN3O3S/c19-12-3-1-11(2-4-12)18(24)21-17-15-9-27(25,26)10-16(15)22-23(17)14-7-5-13(20)6-8-14/h1-8H,9-10H2,(H,21,24)
InChIKeyIQNBIISOUAREPY-UHFFFAOYSA-N
XLogP3.45
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzoyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5101582
4-bromo-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3355907
4-bromo-N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4183394
N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methylbenzamide
CID 3624344
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
N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-hydroxyethyl)oxamide
CID 18586425
4-methoxy-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5111017
N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 40869398
N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-methylpropyl)oxamide
CID 16813128
N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-3-nitrobenzamide
CID 3276414
N-butyl-N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 18586420

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The IUPAC name of 4-bromo-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (CID 3352737) is 4-bromo-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The canonical SMILES for 4-bromo-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(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The InChIKey is IQNBIISOUAREPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFN3O3S/c19-12-3-1-11(2-4-12)18(24)21-17-15-9-27(25,26)10-16(15)22-23(17)14-7-5-13(20)6-8-14/h1-8H,9-10H2,(H,21,24).
What are the key properties of 4-bromo-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
4-bromo-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide has a molecular weight of 450.29 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 3352737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).