1-(2-chlorophenyl)-5-[[4-(2-methoxy-5-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole

C25H20ClF3N2O2 — CID 59240004

IUPAC1-(2-chlorophenyl)-5-[[4-(2-methoxy-5-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESCOc1ccc(C)cc1-c1ccc(OCc2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C25H20ClF3N2O2/c1-16-7-12-23(32-2)20(13-16)17-8-10-19(11-9-17)33-15-18-14-24(25(27,28)29)30-31(18)22-6-4-3-5-21(22)26/h3-14H,15H2,1-2H3
InChIKeyCIFSSPRIJJBRQM-UHFFFAOYSA-N
MW472.89 g/mol
LogP7.11
Rot. Bonds6

About 1-(2-chlorophenyl)-5-[[4-(2-methoxy-5-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole

1-(2-chlorophenyl)-5-[[4-(2-methoxy-5-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 59240004) has the molecular formula C25H20ClF3N2O2 and a molecular weight of 472.89 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-[[4-(2-methoxy-5-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-[[4-(2-methoxy-5-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
PubChem CID59240004
Molecular FormulaC25H20ClF3N2O2
Molecular Weight472.89 g/mol
Exact Mass472.12
IUPAC Name1-(2-chlorophenyl)-5-[[4-(2-methoxy-5-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESCOc1ccc(C)cc1-c1ccc(OCc2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C25H20ClF3N2O2/c1-16-7-12-23(32-2)20(13-16)17-8-10-19(11-9-17)33-15-18-14-24(25(27,28)29)30-31(18)22-6-4-3-5-21(22)26/h3-14H,15H2,1-2H3
InChIKeyCIFSSPRIJJBRQM-UHFFFAOYSA-N
XLogP7.11
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.89
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-[[4-(2-methoxy-5-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2-chlorophenyl)-5-[[4-(2-methoxy-5-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (CID 59240004) is 1-(2-chlorophenyl)-5-[[4-(2-methoxy-5-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2-chlorophenyl)-5-[[4-(2-methoxy-5-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2-chlorophenyl)-5-[[4-(2-methoxy-5-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is COc1ccc(C)cc1-c1ccc(OCc2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-5-[[4-(2-methoxy-5-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is CIFSSPRIJJBRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O2/c1-16-7-12-23(32-2)20(13-16)17-8-10-19(11-9-17)33-15-18-14-24(25(27,28)29)30-31(18)22-6-4-3-5-21(22)26/h3-14H,15H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-5-[[4-(2-methoxy-5-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
1-(2-chlorophenyl)-5-[[4-(2-methoxy-5-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 472.89 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5-[[4-(2-methoxy-5-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 59240004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).