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

C11H12N2OS — CID 86063726

IUPAC2-methyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one
SMILESCSc1ccc(-c2cc(=O)n(C)[nH]2)cc1
InChIInChI=1S/C11H12N2OS/c1-13-11(14)7-10(12-13)8-3-5-9(15-2)6-4-8/h3-7,12H,1-2H3
InChIKeyJQETUQSOEZHPBO-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.10
Rot. Bonds2

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

2-methyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one (PubChem CID 86063726) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 2-methyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one
PubChem CID86063726
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name2-methyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one
SMILESCSc1ccc(-c2cc(=O)n(C)[nH]2)cc1
InChIInChI=1S/C11H12N2OS/c1-13-11(14)7-10(12-13)8-3-5-9(15-2)6-4-8/h3-7,12H,1-2H3
InChIKeyJQETUQSOEZHPBO-UHFFFAOYSA-N
XLogP2.10
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one (CID 86063726) is 2-methyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one is CSc1ccc(-c2cc(=O)n(C)[nH]2)cc1.
What is the InChIKey of 2-methyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one?
The InChIKey is JQETUQSOEZHPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-13-11(14)7-10(12-13)8-3-5-9(15-2)6-4-8/h3-7,12H,1-2H3.
What are the key properties of 2-methyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one?
2-methyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one has a molecular weight of 220.30 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 86063726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).