4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one

C15H15ClF2N2O5S — CID 130204368

IUPAC4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(COCC(F)F)c2Cl)c1=O
InChIInChI=1S/C15H15ClF2N2O5S/c1-20-15(22)9(5-19-20)14(21)8-3-4-11(26(2,23)24)10(13(8)16)6-25-7-12(17)18/h3-5,12,19H,6-7H2,1-2H3
InChIKeyKIFDMIDMWZFTRN-UHFFFAOYSA-N
MW408.81 g/mol
LogP1.78
Rot. Bonds7

About 4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one

4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 130204368) has the molecular formula C15H15ClF2N2O5S and a molecular weight of 408.81 g/mol. Its IUPAC name is 4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID130204368
Molecular FormulaC15H15ClF2N2O5S
Molecular Weight408.81 g/mol
Exact Mass408.04
IUPAC Name4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(COCC(F)F)c2Cl)c1=O
InChIInChI=1S/C15H15ClF2N2O5S/c1-20-15(22)9(5-19-20)14(21)8-3-4-11(26(2,23)24)10(13(8)16)6-25-7-12(17)18/h3-5,12,19H,6-7H2,1-2H3
InChIKeyKIFDMIDMWZFTRN-UHFFFAOYSA-N
XLogP1.78
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.81
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one (CID 130204368) is 4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one is Cn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(COCC(F)F)c2Cl)c1=O.
What is the InChIKey of 4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is KIFDMIDMWZFTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF2N2O5S/c1-20-15(22)9(5-19-20)14(21)8-3-4-11(26(2,23)24)10(13(8)16)6-25-7-12(17)18/h3-5,12,19H,6-7H2,1-2H3.
What are the key properties of 4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 408.81 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 130204368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).