1-methyl-2-phenyl-5-(sulfanylmethyl)pyrazol-3-one

C11H12N2OS — CID 121006163

IUPAC1-methyl-2-phenyl-5-(sulfanylmethyl)pyrazol-3-one
SMILESCn1c(CS)cc(=O)n1-c1ccccc1
InChIInChI=1S/C11H12N2OS/c1-12-10(8-15)7-11(14)13(12)9-5-3-2-4-6-9/h2-7,15H,8H2,1H3
InChIKeyCAGUNJZYCGFBCD-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.61
Rot. Bonds2

About 1-methyl-2-phenyl-5-(sulfanylmethyl)pyrazol-3-one

1-methyl-2-phenyl-5-(sulfanylmethyl)pyrazol-3-one (PubChem CID 121006163) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 1-methyl-2-phenyl-5-(sulfanylmethyl)pyrazol-3-one.

Molecular Properties

Compound Name1-methyl-2-phenyl-5-(sulfanylmethyl)pyrazol-3-one
PubChem CID121006163
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name1-methyl-2-phenyl-5-(sulfanylmethyl)pyrazol-3-one
SMILESCn1c(CS)cc(=O)n1-c1ccccc1
InChIInChI=1S/C11H12N2OS/c1-12-10(8-15)7-11(14)13(12)9-5-3-2-4-6-9/h2-7,15H,8H2,1H3
InChIKeyCAGUNJZYCGFBCD-UHFFFAOYSA-N
XLogP1.61
TPSA26.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-[2-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)ethyl]acetamide
CID 118332106
5-(fluoromethyl)-1,2-diphenylpyrazol-3-one
CID 86211986
2,5-dimethyl-1-phenylpyrazol-3-one
CID 555724
5-methyl-1,2-diphenylpyrazol-3-one
CID 802103
5-cyclobutyl-1-methyl-2-phenylpyrazol-3-one
CID 68679673
1,5-dimethyl-2-(4-phenylphenyl)pyrazol-3-one
CID 166783776
4-iodo-1-methyl-2-phenylpyrazol-3-one
CID 134097114
5-(5-methylfuran-2-yl)-N-[(2-methyl-5-oxo-1-phenylpyrazol-3-yl)methyl]thiophene-2-carboxamide
CID 167860650
1,2,5-triphenylpyrazol-3-one
CID 150178882
2,4-dimethyl-5-oxo-1-phenylpyrazole-3-carbaldehyde
CID 2394060
5-[10-(5-oxo-1,2-diphenylpyrazol-3-yl)oxydecoxy]-1,2-diphenylpyrazol-3-one
CID 139627827
1-methyl-2-(3-methylphenyl)pyridazine-3,6-dione
CID 13027273

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-phenyl-5-(sulfanylmethyl)pyrazol-3-one?
The IUPAC name of 1-methyl-2-phenyl-5-(sulfanylmethyl)pyrazol-3-one (CID 121006163) is 1-methyl-2-phenyl-5-(sulfanylmethyl)pyrazol-3-one.
What is the SMILES notation for 1-methyl-2-phenyl-5-(sulfanylmethyl)pyrazol-3-one?
The canonical SMILES for 1-methyl-2-phenyl-5-(sulfanylmethyl)pyrazol-3-one is Cn1c(CS)cc(=O)n1-c1ccccc1.
What is the InChIKey of 1-methyl-2-phenyl-5-(sulfanylmethyl)pyrazol-3-one?
The InChIKey is CAGUNJZYCGFBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-12-10(8-15)7-11(14)13(12)9-5-3-2-4-6-9/h2-7,15H,8H2,1H3.
What are the key properties of 1-methyl-2-phenyl-5-(sulfanylmethyl)pyrazol-3-one?
1-methyl-2-phenyl-5-(sulfanylmethyl)pyrazol-3-one has a molecular weight of 220.30 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-phenyl-5-(sulfanylmethyl)pyrazol-3-one is sourced from PubChem (CID 121006163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).