5-hydroxy-4-(4-methylphenyl)sulfanyl-1,2-diphenylpyrazol-3-one

C22H18N2O2S — CID 10571453

IUPAC5-hydroxy-4-(4-methylphenyl)sulfanyl-1,2-diphenylpyrazol-3-one
SMILESCc1ccc(Sc2c(O)n(-c3ccccc3)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C22H18N2O2S/c1-16-12-14-19(15-13-16)27-20-21(25)23(17-8-4-2-5-9-17)24(22(20)26)18-10-6-3-7-11-18/h2-15,25H,1H3
InChIKeyJIANIZZWBHYZII-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.79
Rot. Bonds4

About 5-hydroxy-4-(4-methylphenyl)sulfanyl-1,2-diphenylpyrazol-3-one

5-hydroxy-4-(4-methylphenyl)sulfanyl-1,2-diphenylpyrazol-3-one (PubChem CID 10571453) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 5-hydroxy-4-(4-methylphenyl)sulfanyl-1,2-diphenylpyrazol-3-one.

Molecular Properties

Compound Name5-hydroxy-4-(4-methylphenyl)sulfanyl-1,2-diphenylpyrazol-3-one
PubChem CID10571453
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC Name5-hydroxy-4-(4-methylphenyl)sulfanyl-1,2-diphenylpyrazol-3-one
SMILESCc1ccc(Sc2c(O)n(-c3ccccc3)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C22H18N2O2S/c1-16-12-14-19(15-13-16)27-20-21(25)23(17-8-4-2-5-9-17)24(22(20)26)18-10-6-3-7-11-18/h2-15,25H,1H3
InChIKeyJIANIZZWBHYZII-UHFFFAOYSA-N
XLogP4.79
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-(4-methylphenyl)sulfanyl-1,2-diphenylpyrazol-3-one?
The IUPAC name of 5-hydroxy-4-(4-methylphenyl)sulfanyl-1,2-diphenylpyrazol-3-one (CID 10571453) is 5-hydroxy-4-(4-methylphenyl)sulfanyl-1,2-diphenylpyrazol-3-one.
What is the SMILES notation for 5-hydroxy-4-(4-methylphenyl)sulfanyl-1,2-diphenylpyrazol-3-one?
The canonical SMILES for 5-hydroxy-4-(4-methylphenyl)sulfanyl-1,2-diphenylpyrazol-3-one is Cc1ccc(Sc2c(O)n(-c3ccccc3)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 5-hydroxy-4-(4-methylphenyl)sulfanyl-1,2-diphenylpyrazol-3-one?
The InChIKey is JIANIZZWBHYZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S/c1-16-12-14-19(15-13-16)27-20-21(25)23(17-8-4-2-5-9-17)24(22(20)26)18-10-6-3-7-11-18/h2-15,25H,1H3.
What are the key properties of 5-hydroxy-4-(4-methylphenyl)sulfanyl-1,2-diphenylpyrazol-3-one?
5-hydroxy-4-(4-methylphenyl)sulfanyl-1,2-diphenylpyrazol-3-one has a molecular weight of 374.47 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-(4-methylphenyl)sulfanyl-1,2-diphenylpyrazol-3-one is sourced from PubChem (CID 10571453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).