4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one

C13H12ClFN2O4S — CID 67605557

IUPAC4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one
SMILESCCc1[nH][nH]c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(F)c1Cl
InChIInChI=1S/C13H12ClFN2O4S/c1-3-7-9(13(19)17-16-7)12(18)6-4-5-8(22(2,20)21)11(15)10(6)14/h4-5H,3H2,1-2H3,(H2,16,17,19)
InChIKeyNRVYWBIHFPIWNI-UHFFFAOYSA-N
MW346.77 g/mol
LogP1.69
Rot. Bonds4

About 4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one

4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one (PubChem CID 67605557) has the molecular formula C13H12ClFN2O4S and a molecular weight of 346.77 g/mol. Its IUPAC name is 4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one
PubChem CID67605557
Molecular FormulaC13H12ClFN2O4S
Molecular Weight346.77 g/mol
Exact Mass346.02
IUPAC Name4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one
SMILESCCc1[nH][nH]c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(F)c1Cl
InChIInChI=1S/C13H12ClFN2O4S/c1-3-7-9(13(19)17-16-7)12(18)6-4-5-8(22(2,20)21)11(15)10(6)14/h4-5H,3H2,1-2H3,(H2,16,17,19)
InChIKeyNRVYWBIHFPIWNI-UHFFFAOYSA-N
XLogP1.69
TPSA99.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one (CID 67605557) is 4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one is CCc1[nH][nH]c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(F)c1Cl.
What is the InChIKey of 4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one?
The InChIKey is NRVYWBIHFPIWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O4S/c1-3-7-9(13(19)17-16-7)12(18)6-4-5-8(22(2,20)21)11(15)10(6)14/h4-5H,3H2,1-2H3,(H2,16,17,19).
What are the key properties of 4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one?
4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one has a molecular weight of 346.77 g/mol, XLogP of 1.69, 4 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)-5-ethyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 67605557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).