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

C24H28N4O2S2 — CID 118541952

IUPAC2-methyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one
SMILESCSc1ccc(-c2cc(=O)n(C)[nH]2)cc1C.CSc1ccc(-c2cc(=O)n(C)[nH]2)cc1C
InChIInChI=1S/2C12H14N2OS/c2*1-8-6-9(4-5-11(8)16-3)10-7-12(15)14(2)13-10/h2*4-7,13H,1-3H3
InChIKeyXKWIIPALPRHZFQ-UHFFFAOYSA-N
MW468.65 g/mol
LogP4.82
Rot. Bonds4

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

2-methyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one (PubChem CID 118541952) has the molecular formula C24H28N4O2S2 and a molecular weight of 468.65 g/mol. Its IUPAC name is 2-methyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one
PubChem CID118541952
Molecular FormulaC24H28N4O2S2
Molecular Weight468.65 g/mol
Exact Mass468.17
IUPAC Name2-methyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one
SMILESCSc1ccc(-c2cc(=O)n(C)[nH]2)cc1C.CSc1ccc(-c2cc(=O)n(C)[nH]2)cc1C
InChIInChI=1S/2C12H14N2OS/c2*1-8-6-9(4-5-11(8)16-3)10-7-12(15)14(2)13-10/h2*4-7,13H,1-3H3
InChIKeyXKWIIPALPRHZFQ-UHFFFAOYSA-N
XLogP4.82
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.65
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one (CID 118541952) is 2-methyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one is CSc1ccc(-c2cc(=O)n(C)[nH]2)cc1C.CSc1ccc(-c2cc(=O)n(C)[nH]2)cc1C.
What is the InChIKey of 2-methyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one?
The InChIKey is XKWIIPALPRHZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H14N2OS/c2*1-8-6-9(4-5-11(8)16-3)10-7-12(15)14(2)13-10/h2*4-7,13H,1-3H3.
What are the key properties of 2-methyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one?
2-methyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one has a molecular weight of 468.65 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 118541952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).