N-[5-(3-bromo-5-fluorophenyl)-1H-pyrazol-3-yl]-3-methylsulfonylbenzamide

C17H13BrFN3O3S — CID 75419066

IUPACN-[5-(3-bromo-5-fluorophenyl)-1H-pyrazol-3-yl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)Nc2cc(-c3cc(F)cc(Br)c3)[nH]n2)c1
InChIInChI=1S/C17H13BrFN3O3S/c1-26(24,25)14-4-2-3-10(7-14)17(23)20-16-9-15(21-22-16)11-5-12(18)8-13(19)6-11/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyZAVIJTANMDZXTO-UHFFFAOYSA-N
MW438.28 g/mol
LogP3.63
Rot. Bonds4

About N-[5-(3-bromo-5-fluorophenyl)-1H-pyrazol-3-yl]-3-methylsulfonylbenzamide

N-[5-(3-bromo-5-fluorophenyl)-1H-pyrazol-3-yl]-3-methylsulfonylbenzamide (PubChem CID 75419066) has the molecular formula C17H13BrFN3O3S and a molecular weight of 438.28 g/mol. Its IUPAC name is N-[5-(3-bromo-5-fluorophenyl)-1H-pyrazol-3-yl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[5-(3-bromo-5-fluorophenyl)-1H-pyrazol-3-yl]-3-methylsulfonylbenzamide
PubChem CID75419066
Molecular FormulaC17H13BrFN3O3S
Molecular Weight438.28 g/mol
Exact Mass436.98
IUPAC NameN-[5-(3-bromo-5-fluorophenyl)-1H-pyrazol-3-yl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)Nc2cc(-c3cc(F)cc(Br)c3)[nH]n2)c1
InChIInChI=1S/C17H13BrFN3O3S/c1-26(24,25)14-4-2-3-10(7-14)17(23)20-16-9-15(21-22-16)11-5-12(18)8-13(19)6-11/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyZAVIJTANMDZXTO-UHFFFAOYSA-N
XLogP3.63
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]pyridine-4-carboxamide
CID 166321531
N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]benzamide
CID 140931669
N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-methylsulfonylbenzamide
CID 115594880
N-(5-bromo-6-methyl-2-pyridinyl)-3-methylsulfonylbenzamide
CID 79041374
N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-4-methylquinoline-6-carboxamide
CID 166350451
N-(3-bromo-4-fluorophenyl)-3-methylsulfonylbenzamide
CID 115661329
N-(4-methyl-1H-pyrazol-5-yl)-3-methylsulfonylbenzamide
CID 112691143
N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-4-fluoro-1H-indole-2-carboxamide
CID 154868616
3-(2,3-dihydroindol-1-ylsulfonyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]benzamide
CID 66762821
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-3-methylsulfonylbenzamide
CID 32623148
N-(5-bromo-2-chloro-3-pyridinyl)-3-methylsulfonylbenzamide
CID 102979236
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-bromo-5-fluorophenyl)-1H-pyrazol-3-yl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[5-(3-bromo-5-fluorophenyl)-1H-pyrazol-3-yl]-3-methylsulfonylbenzamide (CID 75419066) is N-[5-(3-bromo-5-fluorophenyl)-1H-pyrazol-3-yl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[5-(3-bromo-5-fluorophenyl)-1H-pyrazol-3-yl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[5-(3-bromo-5-fluorophenyl)-1H-pyrazol-3-yl]-3-methylsulfonylbenzamide is CS(=O)(=O)c1cccc(C(=O)Nc2cc(-c3cc(F)cc(Br)c3)[nH]n2)c1.
What is the InChIKey of N-[5-(3-bromo-5-fluorophenyl)-1H-pyrazol-3-yl]-3-methylsulfonylbenzamide?
The InChIKey is ZAVIJTANMDZXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3O3S/c1-26(24,25)14-4-2-3-10(7-14)17(23)20-16-9-15(21-22-16)11-5-12(18)8-13(19)6-11/h2-9H,1H3,(H2,20,21,22,23).
What are the key properties of N-[5-(3-bromo-5-fluorophenyl)-1H-pyrazol-3-yl]-3-methylsulfonylbenzamide?
N-[5-(3-bromo-5-fluorophenyl)-1H-pyrazol-3-yl]-3-methylsulfonylbenzamide has a molecular weight of 438.28 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-bromo-5-fluorophenyl)-1H-pyrazol-3-yl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 75419066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).