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

C17H15ClN2OS — CID 172734758

IUPAC2-(4-chlorophenyl)-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one
SMILESCc1ccc(Sc2c(C)[nH]n(-c3ccc(Cl)cc3)c2=O)cc1
InChIInChI=1S/C17H15ClN2OS/c1-11-3-9-15(10-4-11)22-16-12(2)19-20(17(16)21)14-7-5-13(18)6-8-14/h3-10,19H,1-2H3
InChIKeyRFBFGZYZLYVNID-UHFFFAOYSA-N
MW330.84 g/mol
LogP4.59
Rot. Bonds3

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

2-(4-chlorophenyl)-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one (PubChem CID 172734758) has the molecular formula C17H15ClN2OS and a molecular weight of 330.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one
PubChem CID172734758
Molecular FormulaC17H15ClN2OS
Molecular Weight330.84 g/mol
Exact Mass330.06
IUPAC Name2-(4-chlorophenyl)-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one
SMILESCc1ccc(Sc2c(C)[nH]n(-c3ccc(Cl)cc3)c2=O)cc1
InChIInChI=1S/C17H15ClN2OS/c1-11-3-9-15(10-4-11)22-16-12(2)19-20(17(16)21)14-7-5-13(18)6-8-14/h3-10,19H,1-2H3
InChIKeyRFBFGZYZLYVNID-UHFFFAOYSA-N
XLogP4.59
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenyl)-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one
CID 177493923
3-(4-chlorophenyl)sulfanyl-4-(4-methylphenyl)sulfanylcyclobut-3-ene-1,2-dione
CID 118406601
5-chloro-4-(4-chlorophenyl)sulfanyl-2-(4-methylphenyl)pyridazin-3-one
CID 1480827
5-methyl-2-(4-methylphenyl)-4-propan-2-yl-1H-pyrazol-3-one
CID 66020445
2-(4-chlorophenyl)-5-methyl-4-propanoyl-1H-pyrazol-3-one
CID 23468193
3,4-bis[(4-chlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione
CID 606826
2-(4-chlorophenyl)-4-(1-hydroxy-3-oxobut-1-enyl)-5-methyl-1H-pyrazol-3-one
CID 1473331
1,4-difluoro-2,3-bis[(4-methylphenyl)sulfanyl]benzene
CID 102478519
2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 19580185
1,3-dichloro-2-(4-chlorophenyl)sulfanyl-5-methylbenzene
CID 20641469
(3S)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1487266
4-(tert-butyliminomethyl)-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 135628388

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one (CID 172734758) is 2-(4-chlorophenyl)-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one is Cc1ccc(Sc2c(C)[nH]n(-c3ccc(Cl)cc3)c2=O)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one?
The InChIKey is RFBFGZYZLYVNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2OS/c1-11-3-9-15(10-4-11)22-16-12(2)19-20(17(16)21)14-7-5-13(18)6-8-14/h3-10,19H,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one?
2-(4-chlorophenyl)-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one has a molecular weight of 330.84 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one is sourced from PubChem (CID 172734758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).