1-(2-chlorophenyl)-5-[[4-(2-propan-2-yloxyphenyl)-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole

C27H21ClF6N2O2 — CID 87669041

IUPAC1-(2-chlorophenyl)-5-[[4-(2-propan-2-yloxyphenyl)-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESCC(C)Oc1ccccc1-c1ccc(OCc2cc(C(F)(F)F)nn2-c2ccccc2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C27H21ClF6N2O2/c1-16(2)38-23-10-6-3-7-19(23)17-11-12-24(20(13-17)26(29,30)31)37-15-18-14-25(27(32,33)34)35-36(18)22-9-5-4-8-21(22)28/h3-14,16H,15H2,1-2H3
InChIKeySUBKWFCFUPZIFR-UHFFFAOYSA-N
MW554.92 g/mol
LogP8.60
Rot. Bonds7

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

1-(2-chlorophenyl)-5-[[4-(2-propan-2-yloxyphenyl)-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 87669041) has the molecular formula C27H21ClF6N2O2 and a molecular weight of 554.92 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-[[4-(2-propan-2-yloxyphenyl)-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-[[4-(2-propan-2-yloxyphenyl)-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
PubChem CID87669041
Molecular FormulaC27H21ClF6N2O2
Molecular Weight554.92 g/mol
Exact Mass554.12
IUPAC Name1-(2-chlorophenyl)-5-[[4-(2-propan-2-yloxyphenyl)-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESCC(C)Oc1ccccc1-c1ccc(OCc2cc(C(F)(F)F)nn2-c2ccccc2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C27H21ClF6N2O2/c1-16(2)38-23-10-6-3-7-19(23)17-11-12-24(20(13-17)26(29,30)31)37-15-18-14-25(27(32,33)34)35-36(18)22-9-5-4-8-21(22)28/h3-14,16H,15H2,1-2H3
InChIKeySUBKWFCFUPZIFR-UHFFFAOYSA-N
XLogP8.60
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.92
LogP ≤ 58.60
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-propan-2-yloxyphenyl)-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2-chlorophenyl)-5-[[4-(2-propan-2-yloxyphenyl)-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (CID 87669041) is 1-(2-chlorophenyl)-5-[[4-(2-propan-2-yloxyphenyl)-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2-chlorophenyl)-5-[[4-(2-propan-2-yloxyphenyl)-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2-chlorophenyl)-5-[[4-(2-propan-2-yloxyphenyl)-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is CC(C)Oc1ccccc1-c1ccc(OCc2cc(C(F)(F)F)nn2-c2ccccc2Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-(2-chlorophenyl)-5-[[4-(2-propan-2-yloxyphenyl)-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is SUBKWFCFUPZIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF6N2O2/c1-16(2)38-23-10-6-3-7-19(23)17-11-12-24(20(13-17)26(29,30)31)37-15-18-14-25(27(32,33)34)35-36(18)22-9-5-4-8-21(22)28/h3-14,16H,15H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-5-[[4-(2-propan-2-yloxyphenyl)-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
1-(2-chlorophenyl)-5-[[4-(2-propan-2-yloxyphenyl)-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 554.92 g/mol, XLogP of 8.60, 7 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-propan-2-yloxyphenyl)-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 87669041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).