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

C17H15FN2O3S — CID 18409446

IUPAC4-(4-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)c(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H15FN2O3S/c1-20-16(12-5-9-14(10-6-12)24(2,22)23)15(17(21)19-20)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,19,21)
InChIKeyCGWASFVZULKMTG-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.59
Rot. Bonds3

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

4-(4-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one (PubChem CID 18409446) has the molecular formula C17H15FN2O3S and a molecular weight of 346.38 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one
PubChem CID18409446
Molecular FormulaC17H15FN2O3S
Molecular Weight346.38 g/mol
Exact Mass346.08
IUPAC Name4-(4-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)c(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H15FN2O3S/c1-20-16(12-5-9-14(10-6-12)24(2,22)23)15(17(21)19-20)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,19,21)
InChIKeyCGWASFVZULKMTG-UHFFFAOYSA-N
XLogP2.59
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one?
The IUPAC name of 4-(4-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one (CID 18409446) is 4-(4-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one.
What is the SMILES notation for 4-(4-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one?
The canonical SMILES for 4-(4-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one is Cn1[nH]c(=O)c(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one?
The InChIKey is CGWASFVZULKMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3S/c1-20-16(12-5-9-14(10-6-12)24(2,22)23)15(17(21)19-20)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,19,21).
What are the key properties of 4-(4-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one?
4-(4-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one has a molecular weight of 346.38 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one is sourced from PubChem (CID 18409446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).