2,4-dimethyl-5-(3-methylsulfinylphenyl)-4H-pyrazol-3-one

C12H14N2O2S — CID 150157425

IUPAC2,4-dimethyl-5-(3-methylsulfinylphenyl)-4H-pyrazol-3-one
SMILESCC1C(=O)N(C)N=C1c1cccc(S(C)=O)c1
InChIInChI=1S/C12H14N2O2S/c1-8-11(13-14(2)12(8)15)9-5-4-6-10(7-9)17(3)16/h4-8H,1-3H3
InChIKeyFGNMGNLQONGVRK-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.24
Rot. Bonds2

About 2,4-dimethyl-5-(3-methylsulfinylphenyl)-4H-pyrazol-3-one

2,4-dimethyl-5-(3-methylsulfinylphenyl)-4H-pyrazol-3-one (PubChem CID 150157425) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2,4-dimethyl-5-(3-methylsulfinylphenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2,4-dimethyl-5-(3-methylsulfinylphenyl)-4H-pyrazol-3-one
PubChem CID150157425
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name2,4-dimethyl-5-(3-methylsulfinylphenyl)-4H-pyrazol-3-one
SMILESCC1C(=O)N(C)N=C1c1cccc(S(C)=O)c1
InChIInChI=1S/C12H14N2O2S/c1-8-11(13-14(2)12(8)15)9-5-4-6-10(7-9)17(3)16/h4-8H,1-3H3
InChIKeyFGNMGNLQONGVRK-UHFFFAOYSA-N
XLogP1.24
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-(3-methylsulfinylphenyl)-4H-pyrazol-3-one?
The IUPAC name of 2,4-dimethyl-5-(3-methylsulfinylphenyl)-4H-pyrazol-3-one (CID 150157425) is 2,4-dimethyl-5-(3-methylsulfinylphenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 2,4-dimethyl-5-(3-methylsulfinylphenyl)-4H-pyrazol-3-one?
The canonical SMILES for 2,4-dimethyl-5-(3-methylsulfinylphenyl)-4H-pyrazol-3-one is CC1C(=O)N(C)N=C1c1cccc(S(C)=O)c1.
What is the InChIKey of 2,4-dimethyl-5-(3-methylsulfinylphenyl)-4H-pyrazol-3-one?
The InChIKey is FGNMGNLQONGVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-8-11(13-14(2)12(8)15)9-5-4-6-10(7-9)17(3)16/h4-8H,1-3H3.
What are the key properties of 2,4-dimethyl-5-(3-methylsulfinylphenyl)-4H-pyrazol-3-one?
2,4-dimethyl-5-(3-methylsulfinylphenyl)-4H-pyrazol-3-one has a molecular weight of 250.32 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-(3-methylsulfinylphenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 150157425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).