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

C16H13ClN2OS — CID 828338

IUPAC4-(4-chlorophenyl)sulfanyl-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2OS/c1-11-15(21-14-9-7-12(17)8-10-14)16(20)19(18-11)13-5-3-2-4-6-13/h2-10,18H,1H3
InChIKeyRAJDNSGRBFIOLG-UHFFFAOYSA-N
MW316.81 g/mol
LogP4.28
Rot. Bonds3

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

4-(4-chlorophenyl)sulfanyl-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 828338) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID828338
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC Name4-(4-chlorophenyl)sulfanyl-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2OS/c1-11-15(21-14-9-7-12(17)8-10-14)16(20)19(18-11)13-5-3-2-4-6-13/h2-10,18H,1H3
InChIKeyRAJDNSGRBFIOLG-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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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 828338) is 4-(4-chlorophenyl)sulfanyl-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1Sc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is RAJDNSGRBFIOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c1-11-15(21-14-9-7-12(17)8-10-14)16(20)19(18-11)13-5-3-2-4-6-13/h2-10,18H,1H3.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-(4-chlorophenyl)sulfanyl-5-methyl-2-phenyl-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 4-(4-chlorophenyl)sulfanyl-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 828338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).