4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-1,2-dihydropyrazol-3-one

C11H8ClFN2O4S — CID 140995978

IUPAC4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-1,2-dihydropyrazol-3-one
SMILESCS(=O)(=O)c1ccc(C(=O)c2c[nH][nH]c2=O)c(Cl)c1F
InChIInChI=1S/C11H8ClFN2O4S/c1-20(18,19)7-3-2-5(8(12)9(7)13)10(16)6-4-14-15-11(6)17/h2-4H,1H3,(H2,14,15,17)
InChIKeyIMVQTDOXSKVWAO-UHFFFAOYSA-N
MW318.71 g/mol
LogP1.13
Rot. Bonds3

About 4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-1,2-dihydropyrazol-3-one

4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-1,2-dihydropyrazol-3-one (PubChem CID 140995978) has the molecular formula C11H8ClFN2O4S and a molecular weight of 318.71 g/mol. Its IUPAC name is 4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-1,2-dihydropyrazol-3-one
PubChem CID140995978
Molecular FormulaC11H8ClFN2O4S
Molecular Weight318.71 g/mol
Exact Mass317.99
IUPAC Name4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-1,2-dihydropyrazol-3-one
SMILESCS(=O)(=O)c1ccc(C(=O)c2c[nH][nH]c2=O)c(Cl)c1F
InChIInChI=1S/C11H8ClFN2O4S/c1-20(18,19)7-3-2-5(8(12)9(7)13)10(16)6-4-14-15-11(6)17/h2-4H,1H3,(H2,14,15,17)
InChIKeyIMVQTDOXSKVWAO-UHFFFAOYSA-N
XLogP1.13
TPSA99.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.71
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-Ethyl-4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-5-hydroxypyrazole
CID 21844164
4-(2-Chloro-3-fluoro-4-methylsulfonylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one
CID 67605557
4-[2-chloro-4-methylsulfonyl-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzoyl]-2-ethyl-1H-pyrazol-3-one
CID 156131658
4-(2-chloro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
CID 12941180
4-(2-Chloro-4-methanesulfonylbenzoyl)-1-methyl-5-hydroxypyrazole
CID 13518311
1-Ethyl-4-(2-chloro-4-methanesulfonylbenzoyl)-5-hydroxypyrazole
CID 13933966
4-(2-Chloro-4-methanesulfonyl-3-methylbenzoyl)-1-ethyl-5-hydroxypyrazole
CID 14156091
4-(2-chloro-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one
CID 14156107
4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one
CID 14156109
1-Ethyl-4-(2,3-dichloro-4-methylsulfonylbenzoyl)-5-hydroxypyrazole
CID 14257035
4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
CID 14801173
4-(2-Chloro-3-ethylthiomethyl-4-methanesulfonylbenzoyl)-1-ethyl-5-hydroxypyrazole
CID 15132906

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-1,2-dihydropyrazol-3-one (CID 140995978) is 4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-1,2-dihydropyrazol-3-one is CS(=O)(=O)c1ccc(C(=O)c2c[nH][nH]c2=O)c(Cl)c1F.
What is the InChIKey of 4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-1,2-dihydropyrazol-3-one?
The InChIKey is IMVQTDOXSKVWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O4S/c1-20(18,19)7-3-2-5(8(12)9(7)13)10(16)6-4-14-15-11(6)17/h2-4H,1H3,(H2,14,15,17).
What are the key properties of 4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-1,2-dihydropyrazol-3-one?
4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-1,2-dihydropyrazol-3-one has a molecular weight of 318.71 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 140995978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).