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

C25H18ClF3N2O3 — CID 59240329

IUPACmethyl 3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1
InChIInChI=1S/C25H18ClF3N2O3/c1-33-24(32)18-6-4-5-17(13-18)16-9-11-20(12-10-16)34-15-19-14-23(25(27,28)29)30-31(19)22-8-3-2-7-21(22)26/h2-14H,15H2,1H3
InChIKeyYNEHPEJQYOQYPG-UHFFFAOYSA-N
MW486.88 g/mol
LogP6.58
Rot. Bonds6

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

methyl 3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate (PubChem CID 59240329) has the molecular formula C25H18ClF3N2O3 and a molecular weight of 486.88 g/mol. Its IUPAC name is methyl 3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate
PubChem CID59240329
Molecular FormulaC25H18ClF3N2O3
Molecular Weight486.88 g/mol
Exact Mass486.10
IUPAC Namemethyl 3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1
InChIInChI=1S/C25H18ClF3N2O3/c1-33-24(32)18-6-4-5-17(13-18)16-9-11-20(12-10-16)34-15-19-14-23(25(27,28)29)30-31(19)22-8-3-2-7-21(22)26/h2-14H,15H2,1H3
InChIKeyYNEHPEJQYOQYPG-UHFFFAOYSA-N
XLogP6.58
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.88
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate?
The IUPAC name of methyl 3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate (CID 59240329) is methyl 3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate.
What is the SMILES notation for methyl 3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate?
The canonical SMILES for methyl 3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate is COC(=O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1.
What is the InChIKey of methyl 3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate?
The InChIKey is YNEHPEJQYOQYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N2O3/c1-33-24(32)18-6-4-5-17(13-18)16-9-11-20(12-10-16)34-15-19-14-23(25(27,28)29)30-31(19)22-8-3-2-7-21(22)26/h2-14H,15H2,1H3.
What are the key properties of methyl 3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate?
methyl 3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate has a molecular weight of 486.88 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate is sourced from PubChem (CID 59240329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).