3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide

C19H17ClFN3O3S — CID 164621194

IUPAC3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide
SMILESCS(=O)(=O)NC(=O)CCc1cn(-c2ccc(F)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClFN3O3S/c1-28(26,27)23-18(25)11-4-14-12-24(17-9-7-16(21)8-10-17)22-19(14)13-2-5-15(20)6-3-13/h2-3,5-10,12H,4,11H2,1H3,(H,23,25)
InChIKeyZLBSKZPVYXFZQX-UHFFFAOYSA-N
MW421.88 g/mol
LogP3.34
Rot. Bonds6

About 3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide

3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide (PubChem CID 164621194) has the molecular formula C19H17ClFN3O3S and a molecular weight of 421.88 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide
PubChem CID164621194
Molecular FormulaC19H17ClFN3O3S
Molecular Weight421.88 g/mol
Exact Mass421.07
IUPAC Name3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide
SMILESCS(=O)(=O)NC(=O)CCc1cn(-c2ccc(F)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClFN3O3S/c1-28(26,27)23-18(25)11-4-14-12-24(17-9-7-16(21)8-10-17)22-19(14)13-2-5-15(20)6-3-13/h2-3,5-10,12H,4,11H2,1H3,(H,23,25)
InChIKeyZLBSKZPVYXFZQX-UHFFFAOYSA-N
XLogP3.34
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide?
The IUPAC name of 3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide (CID 164621194) is 3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide?
The canonical SMILES for 3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide is CS(=O)(=O)NC(=O)CCc1cn(-c2ccc(F)cc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide?
The InChIKey is ZLBSKZPVYXFZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O3S/c1-28(26,27)23-18(25)11-4-14-12-24(17-9-7-16(21)8-10-17)22-19(14)13-2-5-15(20)6-3-13/h2-3,5-10,12H,4,11H2,1H3,(H,23,25).
What are the key properties of 3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide?
3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide has a molecular weight of 421.88 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methylsulfonylpropanamide is sourced from PubChem (CID 164621194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).