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

C24H16Cl2F4N2O3 — CID 143695092

IUPAC3-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(-c2ccc(OCC3CC(C(F)(F)F)=NN3c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C24H16Cl2F4N2O3/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/h1-10,17H,11-12H2,(H,33,34)
InChIKeyXAYCVSDKGRJXQZ-UHFFFAOYSA-N
MW527.30 g/mol
LogP7.07
Rot. Bonds6

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

3-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-5-fluorobenzoic acid (PubChem CID 143695092) has the molecular formula C24H16Cl2F4N2O3 and a molecular weight of 527.30 g/mol. Its IUPAC name is 3-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-5-fluorobenzoic acid
PubChem CID143695092
Molecular FormulaC24H16Cl2F4N2O3
Molecular Weight527.30 g/mol
Exact Mass526.05
IUPAC Name3-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(-c2ccc(OCC3CC(C(F)(F)F)=NN3c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C24H16Cl2F4N2O3/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/h1-10,17H,11-12H2,(H,33,34)
InChIKeyXAYCVSDKGRJXQZ-UHFFFAOYSA-N
XLogP7.07
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.30
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[2-(2,6-Dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]-5-fluorobenzoic acid
CID 59240024
3-[4-[[2-(2-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]-5-fluorobenzoic acid
CID 59240265
3-[4-[[2-(2,6-Dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]benzoic acid
CID 59240501
3-[4-[[2-(4-Chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid
CID 70901210
4-[4-[[2-(4-Chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid
CID 70901270
2-[2-[4-[[2-(4-Chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetic acid
CID 70901275
3-[4-[[2-(4-Chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 89082313
3-[4-[[2-(4-Chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2,2-difluoropropanoic acid
CID 89082334
3-[4-[[2-(4-Chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid
CID 89082335
3-[2-[2-Chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 123341323
3-[(E)-2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]ethenyl]benzoic acid
CID 143590076

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-5-fluorobenzoic acid?
The IUPAC name of 3-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-5-fluorobenzoic acid (CID 143695092) is 3-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-5-fluorobenzoic acid?
The canonical SMILES for 3-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-5-fluorobenzoic acid is O=C(O)c1cc(F)cc(-c2ccc(OCC3CC(C(F)(F)F)=NN3c3c(Cl)cccc3Cl)cc2)c1.
What is the InChIKey of 3-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-5-fluorobenzoic acid?
The InChIKey is XAYCVSDKGRJXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2F4N2O3/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/h1-10,17H,11-12H2,(H,33,34).
What are the key properties of 3-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-5-fluorobenzoic acid?
3-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-5-fluorobenzoic acid has a molecular weight of 527.30 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-5-fluorobenzoic acid is sourced from PubChem (CID 143695092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).