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

C25H18ClF3N2O2 — CID 59240090

IUPAC1-[3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1
InChIInChI=1S/C25H18ClF3N2O2/c1-16(32)18-5-4-6-19(13-18)17-9-11-21(12-10-17)33-15-20-14-24(25(27,28)29)30-31(20)23-8-3-2-7-22(23)26/h2-14H,15H2,1H3
InChIKeyMHIBMQDLSGBUPN-UHFFFAOYSA-N
MW470.88 g/mol
LogP6.99
Rot. Bonds6

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

1-[3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone (PubChem CID 59240090) has the molecular formula C25H18ClF3N2O2 and a molecular weight of 470.88 g/mol. Its IUPAC name is 1-[3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone
PubChem CID59240090
Molecular FormulaC25H18ClF3N2O2
Molecular Weight470.88 g/mol
Exact Mass470.10
IUPAC Name1-[3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1
InChIInChI=1S/C25H18ClF3N2O2/c1-16(32)18-5-4-6-19(13-18)17-9-11-21(12-10-17)33-15-20-14-24(25(27,28)29)30-31(20)23-8-3-2-7-22(23)26/h2-14H,15H2,1H3
InChIKeyMHIBMQDLSGBUPN-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-[3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone?
The IUPAC name of 1-[3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone (CID 59240090) is 1-[3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone is CC(=O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1.
What is the InChIKey of 1-[3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone?
The InChIKey is MHIBMQDLSGBUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N2O2/c1-16(32)18-5-4-6-19(13-18)17-9-11-21(12-10-17)33-15-20-14-24(25(27,28)29)30-31(20)23-8-3-2-7-22(23)26/h2-14H,15H2,1H3.
What are the key properties of 1-[3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone?
1-[3-[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-[3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone is sourced from PubChem (CID 59240090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).