2-(3-chlorophenyl)-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one

C16H13ClN2OS — CID 177493923

IUPAC2-(3-chlorophenyl)-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1Sc1ccccc1
InChIInChI=1S/C16H13ClN2OS/c1-11-15(21-14-8-3-2-4-9-14)16(20)19(18-11)13-7-5-6-12(17)10-13/h2-10,18H,1H3
InChIKeySLLFWBMAOZBJMD-UHFFFAOYSA-N
MW316.81 g/mol
LogP4.28
Rot. Bonds3

About 2-(3-chlorophenyl)-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one

2-(3-chlorophenyl)-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one (PubChem CID 177493923) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one
PubChem CID177493923
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC Name2-(3-chlorophenyl)-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1Sc1ccccc1
InChIInChI=1S/C16H13ClN2OS/c1-11-15(21-14-8-3-2-4-9-14)16(20)19(18-11)13-7-5-6-12(17)10-13/h2-10,18H,1H3
InChIKeySLLFWBMAOZBJMD-UHFFFAOYSA-N
XLogP4.28
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one
CID 172734758
6-chloro-1-(3-chlorophenyl)-2-methyl-3-phenylsulfanylindole
CID 141328481
4-(tert-butyliminomethyl)-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135635109
2-(3-chlorophenyl)-5-methyl-4-[(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrazol-3-one
CID 1224719
2-(3-chlorophenyl)-5-methyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazol-3-one
CID 135467567
3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylpyrrole-2,5-dione
CID 4666629
4-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 1189539
3-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]quinolin-2-one
CID 1231080
4-[(3-aminophenyl)iminomethyl]-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135939499
5-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-phenylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one
CID 137073857
6-methyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]pyridine-3-carbonitrile
CID 23745896
6-chloro-2-phenyl-1H-pyridazine-3,4-dione
CID 779542

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one?
The IUPAC name of 2-(3-chlorophenyl)-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one (CID 177493923) is 2-(3-chlorophenyl)-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(3-chlorophenyl)-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(3-chlorophenyl)-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one is Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1Sc1ccccc1.
What is the InChIKey of 2-(3-chlorophenyl)-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one?
The InChIKey is SLLFWBMAOZBJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c1-11-15(21-14-8-3-2-4-9-14)16(20)19(18-11)13-7-5-6-12(17)10-13/h2-10,18H,1H3.
What are the key properties of 2-(3-chlorophenyl)-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one?
2-(3-chlorophenyl)-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one has a molecular weight of 316.81 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one is sourced from PubChem (CID 177493923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).