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

C19H18ClN3O3S — CID 164615516

IUPAC3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-methylsulfonylpropanamide
SMILESCS(=O)(=O)NC(=O)CCc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3O3S/c1-27(25,26)22-18(24)12-9-15-13-23(17-5-3-2-4-6-17)21-19(15)14-7-10-16(20)11-8-14/h2-8,10-11,13H,9,12H2,1H3,(H,22,24)
InChIKeyBYGSKRICSNPMBZ-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.20
Rot. Bonds6

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

3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-methylsulfonylpropanamide (PubChem CID 164615516) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-methylsulfonylpropanamide.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-methylsulfonylpropanamide
PubChem CID164615516
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-methylsulfonylpropanamide
SMILESCS(=O)(=O)NC(=O)CCc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3O3S/c1-27(25,26)22-18(24)12-9-15-13-23(17-5-3-2-4-6-17)21-19(15)14-7-10-16(20)11-8-14/h2-8,10-11,13H,9,12H2,1H3,(H,22,24)
InChIKeyBYGSKRICSNPMBZ-UHFFFAOYSA-N
XLogP3.20
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.20
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-phenylpyrazol-4-yl]-N-methylsulfonylpropanamide?
The IUPAC name of 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-methylsulfonylpropanamide (CID 164615516) is 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-methylsulfonylpropanamide.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-methylsulfonylpropanamide?
The canonical SMILES for 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-methylsulfonylpropanamide is CS(=O)(=O)NC(=O)CCc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-methylsulfonylpropanamide?
The InChIKey is BYGSKRICSNPMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-27(25,26)22-18(24)12-9-15-13-23(17-5-3-2-4-6-17)21-19(15)14-7-10-16(20)11-8-14/h2-8,10-11,13H,9,12H2,1H3,(H,22,24).
What are the key properties of 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-methylsulfonylpropanamide?
3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-methylsulfonylpropanamide has a molecular weight of 403.89 g/mol, XLogP of 3.20, 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-phenylpyrazol-4-yl]-N-methylsulfonylpropanamide is sourced from PubChem (CID 164615516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).