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

C16H16ClF3N2O5S — CID 161397808

IUPAC4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(COCC(F)(F)F)c2Cl)c1=O
InChIInChI=1S/C16H16ClF3N2O5S/c1-3-22-15(24)10(6-21-22)14(23)9-4-5-12(28(2,25)26)11(13(9)17)7-27-8-16(18,19)20/h4-6,21H,3,7-8H2,1-2H3
InChIKeyAFVJFLZZNHTEHI-UHFFFAOYSA-N
MW440.83 g/mol
LogP2.56
Rot. Bonds7

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

4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-ethyl-1H-pyrazol-3-one (PubChem CID 161397808) has the molecular formula C16H16ClF3N2O5S and a molecular weight of 440.83 g/mol. Its IUPAC name is 4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-ethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-ethyl-1H-pyrazol-3-one
PubChem CID161397808
Molecular FormulaC16H16ClF3N2O5S
Molecular Weight440.83 g/mol
Exact Mass440.04
IUPAC Name4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(COCC(F)(F)F)c2Cl)c1=O
InChIInChI=1S/C16H16ClF3N2O5S/c1-3-22-15(24)10(6-21-22)14(23)9-4-5-12(28(2,25)26)11(13(9)17)7-27-8-16(18,19)20/h4-6,21H,3,7-8H2,1-2H3
InChIKeyAFVJFLZZNHTEHI-UHFFFAOYSA-N
XLogP2.56
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.83
LogP ≤ 52.56
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-ethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-ethyl-1H-pyrazol-3-one (CID 161397808) is 4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-ethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-ethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-ethyl-1H-pyrazol-3-one is CCn1[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-ethyl-1H-pyrazol-3-one?
The InChIKey is AFVJFLZZNHTEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N2O5S/c1-3-22-15(24)10(6-21-22)14(23)9-4-5-12(28(2,25)26)11(13(9)17)7-27-8-16(18,19)20/h4-6,21H,3,7-8H2,1-2H3.
What are the key properties of 4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-ethyl-1H-pyrazol-3-one?
4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-ethyl-1H-pyrazol-3-one has a molecular weight of 440.83 g/mol, XLogP of 2.56, 7 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-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 161397808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).