3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid

C24H14Cl2F4N2O3 — CID 59240024

IUPAC3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C24H14Cl2F4N2O3/c25-19-2-1-3-20(26)22(19)32-17(11-21(31-32)24(28,29)30)12-35-18-6-4-13(5-7-18)14-8-15(23(33)34)10-16(27)9-14/h1-11H,12H2,(H,33,34)
InChIKeyYWLABVUHFOKKNV-UHFFFAOYSA-N
MW525.29 g/mol
LogP7.28
Rot. Bonds6

About 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid

3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid (PubChem CID 59240024) has the molecular formula C24H14Cl2F4N2O3 and a molecular weight of 525.29 g/mol. Its IUPAC name is 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid
PubChem CID59240024
Molecular FormulaC24H14Cl2F4N2O3
Molecular Weight525.29 g/mol
Exact Mass524.03
IUPAC Name3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C24H14Cl2F4N2O3/c25-19-2-1-3-20(26)22(19)32-17(11-21(31-32)24(28,29)30)12-35-18-6-4-13(5-7-18)14-8-15(23(33)34)10-16(27)9-14/h1-11H,12H2,(H,33,34)
InChIKeyYWLABVUHFOKKNV-UHFFFAOYSA-N
XLogP7.28
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.29
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid?
The IUPAC name of 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid (CID 59240024) is 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid?
The canonical SMILES for 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid is O=C(O)c1cc(F)cc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1.
What is the InChIKey of 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid?
The InChIKey is YWLABVUHFOKKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl2F4N2O3/c25-19-2-1-3-20(26)22(19)32-17(11-21(31-32)24(28,29)30)12-35-18-6-4-13(5-7-18)14-8-15(23(33)34)10-16(27)9-14/h1-11H,12H2,(H,33,34).
What are the key properties of 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid?
3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid has a molecular weight of 525.29 g/mol, XLogP of 7.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid is sourced from PubChem (CID 59240024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).