3-(4-chlorophenyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

C20H20ClN3O2S — CID 1208654

IUPAC3-(4-chlorophenyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
SMILESCc1c(NC(=O)CCSc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H20ClN3O2S/c1-14-19(20(26)24(23(14)2)16-6-4-3-5-7-16)22-18(25)12-13-27-17-10-8-15(21)9-11-17/h3-11H,12-13H2,1-2H3,(H,22,25)
InChIKeyFACLKTYVNXTFLS-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.26
Rot. Bonds6

About 3-(4-chlorophenyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

3-(4-chlorophenyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide (PubChem CID 1208654) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
PubChem CID1208654
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
SMILESCc1c(NC(=O)CCSc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H20ClN3O2S/c1-14-19(20(26)24(23(14)2)16-6-4-3-5-7-16)22-18(25)12-13-27-17-10-8-15(21)9-11-17/h3-11H,12-13H2,1-2H3,(H,22,25)
InChIKeyFACLKTYVNXTFLS-UHFFFAOYSA-N
XLogP4.26
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-chlorophenyl)thio]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 828338
2-[[2-(4-acetamidophenyl)sulfanylacetyl]-methylamino]-N-(2-chlorophenyl)acetamide
CID 2482106
2-[(4-chlorophenyl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide
CID 1143134
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-fluorophenyl)sulfanylacetamide
CID 2591864
2-(4-acetylpiperazin-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 4043438
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-pyrrolidin-1-ylacetamide
CID 4879562
5-chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 831669
3-{[(4-chlorophenyl)thio]methyl}-1-phenyl-1H-pyrazol-5-ol
CID 759518
4-(((4-Chlorophenyl)sulfonyl)amino)-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one
CID 1099010
2-[(2-chloro-6-fluorobenzyl)thio]-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide
CID 1251018
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 1304100
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(phenylsulfonyl)acetamide
CID 2222390

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide (CID 1208654) is 3-(4-chlorophenyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide is Cc1c(NC(=O)CCSc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The InChIKey is FACLKTYVNXTFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-14-19(20(26)24(23(14)2)16-6-4-3-5-7-16)22-18(25)12-13-27-17-10-8-15(21)9-11-17/h3-11H,12-13H2,1-2H3,(H,22,25).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
3-(4-chlorophenyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide has a molecular weight of 401.92 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide is sourced from PubChem (CID 1208654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).