5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one

C16H13ClN2OS — CID 759518

IUPAC5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one
SMILESO=c1cc(CSc2ccc(Cl)cc2)[nH]n1-c1ccccc1
InChIInChI=1S/C16H13ClN2OS/c17-12-6-8-15(9-7-12)21-11-13-10-16(20)19(18-13)14-4-2-1-3-5-14/h1-10,18H,11H2
InChIKeyDGOQSGRRVWLWLT-UHFFFAOYSA-N
MW316.81 g/mol
LogP4.11
Rot. Bonds4

About 5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one

5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 759518) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one
PubChem CID759518
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC Name5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one
SMILESO=c1cc(CSc2ccc(Cl)cc2)[nH]n1-c1ccccc1
InChIInChI=1S/C16H13ClN2OS/c17-12-6-8-15(9-7-12)21-11-13-10-16(20)19(18-13)14-4-2-1-3-5-14/h1-10,18H,11H2
InChIKeyDGOQSGRRVWLWLT-UHFFFAOYSA-N
XLogP4.11
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorophenyl)thio]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 828338
2-[(4-chlorophenyl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide
CID 1143134
3-[(4-chlorophenyl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)propanamide
CID 1208654
1-phenyl-4-(phenylthio)-3-(trifluoromethyl)-1H-pyrazol-5-ol
CID 2951253
6-[[(4-Chlorophenyl)thio]methyl]-2-phenyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
CID 1862335
2-[(4-chlorophenyl)sulfanyl]-N-phenylacetamide
CID 302745
2-(2-chlorophenyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 2330642
2-[(4-chlorophenyl)thio]-N-[3-(methylthio)phenyl]acetamide
CID 895887
2-(4-chlorophenyl)-1,4-dihydro[1]benzothiopyrano[4,3-c]pyrazol-3(2H)-one
CID 13017521
3-[(4-chlorophenyl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 882459
3-(4-chlorophenyl)sulfanyl-N-(2,3,4-trifluorophenyl)propanamide
CID 2382024
2-(4-chlorophenylthio)-N-(2-fluorophenyl)propanamide
CID 2896481

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one (CID 759518) is 5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one is O=c1cc(CSc2ccc(Cl)cc2)[nH]n1-c1ccccc1.
What is the InChIKey of 5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is DGOQSGRRVWLWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c17-12-6-8-15(9-7-12)21-11-13-10-16(20)19(18-13)14-4-2-1-3-5-14/h1-10,18H,11H2.
What are the key properties of 5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one?
5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 316.81 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 759518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).