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

C12H14N2OS — CID 91083231

IUPAC5-methyl-2-phenyl-4-(2-sulfanylethyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1CCS
InChIInChI=1S/C12H14N2OS/c1-9-11(7-8-16)12(15)14(13-9)10-5-3-2-4-6-10/h2-6,13,16H,7-8H2,1H3
InChIKeyIOCBLJVGBGJLJM-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.95
Rot. Bonds3

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

5-methyl-2-phenyl-4-(2-sulfanylethyl)-1H-pyrazol-3-one (PubChem CID 91083231) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 5-methyl-2-phenyl-4-(2-sulfanylethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-phenyl-4-(2-sulfanylethyl)-1H-pyrazol-3-one
PubChem CID91083231
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name5-methyl-2-phenyl-4-(2-sulfanylethyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1CCS
InChIInChI=1S/C12H14N2OS/c1-9-11(7-8-16)12(15)14(13-9)10-5-3-2-4-6-10/h2-6,13,16H,7-8H2,1H3
InChIKeyIOCBLJVGBGJLJM-UHFFFAOYSA-N
XLogP1.95
TPSA37.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chlorophenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 134909987
4-benzyl-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 69343421
4-(4-butyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 50889054
N-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]benzamide
CID 177374356
5-methyl-4-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 147475036
2-(4-fluorophenyl)-5-methyl-4-(3-methylbutyl)-1H-pyrazol-3-one
CID 17168667
5-butyl-6-methyl-2-phenyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
CID 6463277
5-methyl-4-[2-methyl-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propyl]-2-phenyl-1H-pyrazol-3-one
CID 11475141
4,5-dimethyl-2-phenyl-1H-pyridazine-3,6-dione
CID 59448125
4-diethoxyphosphoryl-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 72947436
4-(2-hydroxyethyl)-2-phenyl-5-propan-2-yl-1H-pyrazol-3-one
CID 117123478
2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)isoindole-1,3-dione
CID 4556068

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-4-(2-sulfanylethyl)-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-phenyl-4-(2-sulfanylethyl)-1H-pyrazol-3-one (CID 91083231) is 5-methyl-2-phenyl-4-(2-sulfanylethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-phenyl-4-(2-sulfanylethyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-phenyl-4-(2-sulfanylethyl)-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1CCS.
What is the InChIKey of 5-methyl-2-phenyl-4-(2-sulfanylethyl)-1H-pyrazol-3-one?
The InChIKey is IOCBLJVGBGJLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-9-11(7-8-16)12(15)14(13-9)10-5-3-2-4-6-10/h2-6,13,16H,7-8H2,1H3.
What are the key properties of 5-methyl-2-phenyl-4-(2-sulfanylethyl)-1H-pyrazol-3-one?
5-methyl-2-phenyl-4-(2-sulfanylethyl)-1H-pyrazol-3-one has a molecular weight of 234.32 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-4-(2-sulfanylethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 91083231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).