(2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone

C23H22ClF3N2O4S — CID 54064561

IUPAC(2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone
SMILESCCn1ncc(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2Cl)c1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H22ClF3N2O4S/c1-5-29-22(33-12-15-7-6-8-16(10-15)23(25,26)27)18(11-28-29)20(30)17-9-13(2)21(34(4,31)32)14(3)19(17)24/h6-11H,5,12H2,1-4H3
InChIKeyMCARQXGSVDAJPX-UHFFFAOYSA-N
MW514.95 g/mol
LogP5.41
Rot. Bonds7

About (2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone

(2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone (PubChem CID 54064561) has the molecular formula C23H22ClF3N2O4S and a molecular weight of 514.95 g/mol. Its IUPAC name is (2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone.

Molecular Properties

Compound Name(2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone
PubChem CID54064561
Molecular FormulaC23H22ClF3N2O4S
Molecular Weight514.95 g/mol
Exact Mass514.09
IUPAC Name(2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone
SMILESCCn1ncc(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2Cl)c1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H22ClF3N2O4S/c1-5-29-22(33-12-15-7-6-8-16(10-15)23(25,26)27)18(11-28-29)20(30)17-9-13(2)21(34(4,31)32)14(3)19(17)24/h6-11H,5,12H2,1-4H3
InChIKeyMCARQXGSVDAJPX-UHFFFAOYSA-N
XLogP5.41
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.95
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone?
The IUPAC name of (2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone (CID 54064561) is (2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone.
What is the SMILES notation for (2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone?
The canonical SMILES for (2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone is CCn1ncc(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2Cl)c1OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone?
The InChIKey is MCARQXGSVDAJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N2O4S/c1-5-29-22(33-12-15-7-6-8-16(10-15)23(25,26)27)18(11-28-29)20(30)17-9-13(2)21(34(4,31)32)14(3)19(17)24/h6-11H,5,12H2,1-4H3.
What are the key properties of (2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone?
(2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone has a molecular weight of 514.95 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone is sourced from PubChem (CID 54064561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).