4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-methyl-1H-pyrazol-3-one

C15H14ClF3N2O5S — CID 15132913

IUPAC4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(COCC(F)(F)F)c2Cl)c1=O
InChIInChI=1S/C15H14ClF3N2O5S/c1-21-14(23)9(5-20-21)13(22)8-3-4-11(27(2,24)25)10(12(8)16)6-26-7-15(17,18)19/h3-5,20H,6-7H2,1-2H3
InChIKeyNIOBDEKCOWTWQU-UHFFFAOYSA-N
MW426.80 g/mol
LogP2.08
Rot. Bonds6

About 4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-methyl-1H-pyrazol-3-one

4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 15132913) has the molecular formula C15H14ClF3N2O5S and a molecular weight of 426.80 g/mol. Its IUPAC name is 4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID15132913
Molecular FormulaC15H14ClF3N2O5S
Molecular Weight426.80 g/mol
Exact Mass426.03
IUPAC Name4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(COCC(F)(F)F)c2Cl)c1=O
InChIInChI=1S/C15H14ClF3N2O5S/c1-21-14(23)9(5-20-21)13(22)8-3-4-11(27(2,24)25)10(12(8)16)6-26-7-15(17,18)19/h3-5,20H,6-7H2,1-2H3
InChIKeyNIOBDEKCOWTWQU-UHFFFAOYSA-N
XLogP2.08
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.80
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-methyl-1H-pyrazol-3-one (CID 15132913) is 4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-methyl-1H-pyrazol-3-one is Cn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(COCC(F)(F)F)c2Cl)c1=O.
What is the InChIKey of 4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is NIOBDEKCOWTWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N2O5S/c1-21-14(23)9(5-20-21)13(22)8-3-4-11(27(2,24)25)10(12(8)16)6-26-7-15(17,18)19/h3-5,20H,6-7H2,1-2H3.
What are the key properties of 4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-methyl-1H-pyrazol-3-one?
4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 426.80 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 15132913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).