(2,4-dichloro-3,5-dimethylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone

C22H19Cl2F3N2O2 — CID 54457803

IUPAC(2,4-dichloro-3,5-dimethylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone
SMILESCCn1ncc(C(=O)c2cc(C)c(Cl)c(C)c2Cl)c1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H19Cl2F3N2O2/c1-4-29-21(31-11-14-6-5-7-15(9-14)22(25,26)27)17(10-28-29)20(30)16-8-12(2)18(23)13(3)19(16)24/h5-10H,4,11H2,1-3H3
InChIKeyWZLLWBCUAARSRN-UHFFFAOYSA-N
MW471.31 g/mol
LogP6.66
Rot. Bonds6

About (2,4-dichloro-3,5-dimethylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone

(2,4-dichloro-3,5-dimethylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone (PubChem CID 54457803) has the molecular formula C22H19Cl2F3N2O2 and a molecular weight of 471.31 g/mol. Its IUPAC name is (2,4-dichloro-3,5-dimethylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone.

Molecular Properties

Compound Name(2,4-dichloro-3,5-dimethylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone
PubChem CID54457803
Molecular FormulaC22H19Cl2F3N2O2
Molecular Weight471.31 g/mol
Exact Mass470.08
IUPAC Name(2,4-dichloro-3,5-dimethylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone
SMILESCCn1ncc(C(=O)c2cc(C)c(Cl)c(C)c2Cl)c1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H19Cl2F3N2O2/c1-4-29-21(31-11-14-6-5-7-15(9-14)22(25,26)27)17(10-28-29)20(30)16-8-12(2)18(23)13(3)19(16)24/h5-10H,4,11H2,1-3H3
InChIKeyWZLLWBCUAARSRN-UHFFFAOYSA-N
XLogP6.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.31
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichloro-3,5-dimethylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone?
The IUPAC name of (2,4-dichloro-3,5-dimethylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone (CID 54457803) is (2,4-dichloro-3,5-dimethylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone.
What is the SMILES notation for (2,4-dichloro-3,5-dimethylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone?
The canonical SMILES for (2,4-dichloro-3,5-dimethylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone is CCn1ncc(C(=O)c2cc(C)c(Cl)c(C)c2Cl)c1OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2,4-dichloro-3,5-dimethylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone?
The InChIKey is WZLLWBCUAARSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F3N2O2/c1-4-29-21(31-11-14-6-5-7-15(9-14)22(25,26)27)17(10-28-29)20(30)16-8-12(2)18(23)13(3)19(16)24/h5-10H,4,11H2,1-3H3.
What are the key properties of (2,4-dichloro-3,5-dimethylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone?
(2,4-dichloro-3,5-dimethylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone has a molecular weight of 471.31 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-3,5-dimethylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone is sourced from PubChem (CID 54457803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).