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

C24H18ClF3N2O2 — CID 59240084

IUPAC1-(2-chlorophenyl)-5-[[4-(3-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESCOc1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1
InChIInChI=1S/C24H18ClF3N2O2/c1-31-20-6-4-5-17(13-20)16-9-11-19(12-10-16)32-15-18-14-23(24(26,27)28)29-30(18)22-8-3-2-7-21(22)25/h2-14H,15H2,1H3
InChIKeyVXKKGNXSLVOFCE-UHFFFAOYSA-N
MW458.87 g/mol
LogP6.80
Rot. Bonds6

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

1-(2-chlorophenyl)-5-[[4-(3-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 59240084) has the molecular formula C24H18ClF3N2O2 and a molecular weight of 458.87 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-[[4-(3-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-[[4-(3-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
PubChem CID59240084
Molecular FormulaC24H18ClF3N2O2
Molecular Weight458.87 g/mol
Exact Mass458.10
IUPAC Name1-(2-chlorophenyl)-5-[[4-(3-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESCOc1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1
InChIInChI=1S/C24H18ClF3N2O2/c1-31-20-6-4-5-17(13-20)16-9-11-19(12-10-16)32-15-18-14-23(24(26,27)28)29-30(18)22-8-3-2-7-21(22)25/h2-14H,15H2,1H3
InChIKeyVXKKGNXSLVOFCE-UHFFFAOYSA-N
XLogP6.80
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.87
LogP ≤ 56.80
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-(3-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2-chlorophenyl)-5-[[4-(3-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (CID 59240084) is 1-(2-chlorophenyl)-5-[[4-(3-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2-chlorophenyl)-5-[[4-(3-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2-chlorophenyl)-5-[[4-(3-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is COc1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1.
What is the InChIKey of 1-(2-chlorophenyl)-5-[[4-(3-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is VXKKGNXSLVOFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N2O2/c1-31-20-6-4-5-17(13-20)16-9-11-19(12-10-16)32-15-18-14-23(24(26,27)28)29-30(18)22-8-3-2-7-21(22)25/h2-14H,15H2,1H3.
What are the key properties of 1-(2-chlorophenyl)-5-[[4-(3-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
1-(2-chlorophenyl)-5-[[4-(3-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 458.87 g/mol, XLogP of 6.80, 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-(3-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 59240084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).