1-[2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone

C25H18ClF3N2O2 — CID 59240366

IUPAC1-[2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc(OCc2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C25H18ClF3N2O2/c1-16(32)20-6-2-3-7-21(20)17-10-12-19(13-11-17)33-15-18-14-24(25(27,28)29)30-31(18)23-9-5-4-8-22(23)26/h2-14H,15H2,1H3
InChIKeyYKRVTRAGGJVWHA-UHFFFAOYSA-N
MW470.88 g/mol
LogP6.99
Rot. Bonds6

About 1-[2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone

1-[2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone (PubChem CID 59240366) has the molecular formula C25H18ClF3N2O2 and a molecular weight of 470.88 g/mol. Its IUPAC name is 1-[2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone
PubChem CID59240366
Molecular FormulaC25H18ClF3N2O2
Molecular Weight470.88 g/mol
Exact Mass470.10
IUPAC Name1-[2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc(OCc2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C25H18ClF3N2O2/c1-16(32)20-6-2-3-7-21(20)17-10-12-19(13-11-17)33-15-18-14-24(25(27,28)29)30-31(18)23-9-5-4-8-22(23)26/h2-14H,15H2,1H3
InChIKeyYKRVTRAGGJVWHA-UHFFFAOYSA-N
XLogP6.99
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.88
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone?
The IUPAC name of 1-[2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone (CID 59240366) is 1-[2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone?
The canonical SMILES for 1-[2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone is CC(=O)c1ccccc1-c1ccc(OCc2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1.
What is the InChIKey of 1-[2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone?
The InChIKey is YKRVTRAGGJVWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N2O2/c1-16(32)20-6-2-3-7-21(20)17-10-12-19(13-11-17)33-15-18-14-24(25(27,28)29)30-31(18)23-9-5-4-8-22(23)26/h2-14H,15H2,1H3.
What are the key properties of 1-[2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone?
1-[2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone has a molecular weight of 470.88 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone is sourced from PubChem (CID 59240366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).