5-methyl-2-(3-methylsulfanylphenyl)-4H-pyrazol-3-one

C11H12N2OS — CID 10214499

IUPAC5-methyl-2-(3-methylsulfanylphenyl)-4H-pyrazol-3-one
SMILESCSc1cccc(N2N=C(C)CC2=O)c1
InChIInChI=1S/C11H12N2OS/c1-8-6-11(14)13(12-8)9-4-3-5-10(7-9)15-2/h3-5,7H,6H2,1-2H3
InChIKeyBGCHXYZBLCKRFJ-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.52
Rot. Bonds2

About 5-methyl-2-(3-methylsulfanylphenyl)-4H-pyrazol-3-one

5-methyl-2-(3-methylsulfanylphenyl)-4H-pyrazol-3-one (PubChem CID 10214499) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 5-methyl-2-(3-methylsulfanylphenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-(3-methylsulfanylphenyl)-4H-pyrazol-3-one
PubChem CID10214499
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name5-methyl-2-(3-methylsulfanylphenyl)-4H-pyrazol-3-one
SMILESCSc1cccc(N2N=C(C)CC2=O)c1
InChIInChI=1S/C11H12N2OS/c1-8-6-11(14)13(12-8)9-4-3-5-10(7-9)15-2/h3-5,7H,6H2,1-2H3
InChIKeyBGCHXYZBLCKRFJ-UHFFFAOYSA-N
XLogP2.52
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-methylsulfanylphenyl)-4H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-(3-methylsulfanylphenyl)-4H-pyrazol-3-one (CID 10214499) is 5-methyl-2-(3-methylsulfanylphenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-(3-methylsulfanylphenyl)-4H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-(3-methylsulfanylphenyl)-4H-pyrazol-3-one is CSc1cccc(N2N=C(C)CC2=O)c1.
What is the InChIKey of 5-methyl-2-(3-methylsulfanylphenyl)-4H-pyrazol-3-one?
The InChIKey is BGCHXYZBLCKRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-8-6-11(14)13(12-8)9-4-3-5-10(7-9)15-2/h3-5,7H,6H2,1-2H3.
What are the key properties of 5-methyl-2-(3-methylsulfanylphenyl)-4H-pyrazol-3-one?
5-methyl-2-(3-methylsulfanylphenyl)-4H-pyrazol-3-one has a molecular weight of 220.30 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-methylsulfanylphenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 10214499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).