4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one

C16H17ClF2N2O5S — CID 130204783

IUPAC4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(COCC(F)F)c1Cl
InChIInChI=1S/C16H17ClF2N2O5S/c1-8-13(16(23)21(2)20-8)15(22)9-4-5-11(27(3,24)25)10(14(9)17)6-26-7-12(18)19/h4-5,12,20H,6-7H2,1-3H3
InChIKeyJPCKBIHUEMBIRW-UHFFFAOYSA-N
MW422.84 g/mol
LogP2.09
Rot. Bonds7

About 4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one

4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 130204783) has the molecular formula C16H17ClF2N2O5S and a molecular weight of 422.84 g/mol. Its IUPAC name is 4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID130204783
Molecular FormulaC16H17ClF2N2O5S
Molecular Weight422.84 g/mol
Exact Mass422.05
IUPAC Name4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(COCC(F)F)c1Cl
InChIInChI=1S/C16H17ClF2N2O5S/c1-8-13(16(23)21(2)20-8)15(22)9-4-5-11(27(3,24)25)10(14(9)17)6-26-7-12(18)19/h4-5,12,20H,6-7H2,1-3H3
InChIKeyJPCKBIHUEMBIRW-UHFFFAOYSA-N
XLogP2.09
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 52.09
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]-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one (CID 130204783) is 4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(COCC(F)F)c1Cl.
What is the InChIKey of 4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is JPCKBIHUEMBIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF2N2O5S/c1-8-13(16(23)21(2)20-8)15(22)9-4-5-11(27(3,24)25)10(14(9)17)6-26-7-12(18)19/h4-5,12,20H,6-7H2,1-3H3.
What are the key properties of 4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 422.84 g/mol, XLogP of 2.09, 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]-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 130204783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).