4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-N-methylbenzenesulfonamide

C42H33F2N7O4S2 — CID 69136915

IUPAC4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2cc(-c3ccncc3)n(-c3ccc(F)cc3)n2)cc1.CS(=O)(=O)c1ccc(-c2cc(-c3ccncc3)n(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H17FN4O2S.C21H16FN3O2S/c1-23-29(27,28)19-8-2-15(3-9-19)20-14-21(16-10-12-24-13-11-16)26(25-20)18-6-4-17(22)5-7-18;1-28(26,27)19-8-2-15(3-9-19)20-14-21(16-10-12-23-13-11-16)25(24-20)18-6-4-17(22)5-7-18/h2-14,23H,1H3;2-14H,1H3
InChIKeyBBMJHXXYNFUQKL-UHFFFAOYSA-N
MW801.90 g/mol
LogP7.79
Rot. Bonds9

About 4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-N-methylbenzenesulfonamide

4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-N-methylbenzenesulfonamide (PubChem CID 69136915) has the molecular formula C42H33F2N7O4S2 and a molecular weight of 801.90 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-N-methylbenzenesulfonamide
PubChem CID69136915
Molecular FormulaC42H33F2N7O4S2
Molecular Weight801.90 g/mol
Exact Mass801.20
IUPAC Name4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2cc(-c3ccncc3)n(-c3ccc(F)cc3)n2)cc1.CS(=O)(=O)c1ccc(-c2cc(-c3ccncc3)n(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H17FN4O2S.C21H16FN3O2S/c1-23-29(27,28)19-8-2-15(3-9-19)20-14-21(16-10-12-24-13-11-16)26(25-20)18-6-4-17(22)5-7-18;1-28(26,27)19-8-2-15(3-9-19)20-14-21(16-10-12-23-13-11-16)25(24-20)18-6-4-17(22)5-7-18/h2-14,23H,1H3;2-14H,1H3
InChIKeyBBMJHXXYNFUQKL-UHFFFAOYSA-N
XLogP7.79
TPSA141.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.90
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-N-methylbenzenesulfonamide (CID 69136915) is 4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(-c2cc(-c3ccncc3)n(-c3ccc(F)cc3)n2)cc1.CS(=O)(=O)c1ccc(-c2cc(-c3ccncc3)n(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of 4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-N-methylbenzenesulfonamide?
The InChIKey is BBMJHXXYNFUQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S.C21H16FN3O2S/c1-23-29(27,28)19-8-2-15(3-9-19)20-14-21(16-10-12-24-13-11-16)26(25-20)18-6-4-17(22)5-7-18;1-28(26,27)19-8-2-15(3-9-19)20-14-21(16-10-12-23-13-11-16)25(24-20)18-6-4-17(22)5-7-18/h2-14,23H,1H3;2-14H,1H3.
What are the key properties of 4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-N-methylbenzenesulfonamide?
4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-N-methylbenzenesulfonamide has a molecular weight of 801.90 g/mol, XLogP of 7.79, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 69136915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).