2-[4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]acetic acid

C25H18ClF3N2O3 — CID 59240346

IUPAC2-[4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C25H18ClF3N2O3/c26-21-3-1-2-4-22(21)31-19(14-23(30-31)25(27,28)29)15-34-20-11-9-18(10-12-20)17-7-5-16(6-8-17)13-24(32)33/h1-12,14H,13,15H2,(H,32,33)
InChIKeyWBBBOCHCRQBXMM-UHFFFAOYSA-N
MW486.88 g/mol
LogP6.42
Rot. Bonds7

About 2-[4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]acetic acid

2-[4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]acetic acid (PubChem CID 59240346) has the molecular formula C25H18ClF3N2O3 and a molecular weight of 486.88 g/mol. Its IUPAC name is 2-[4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]acetic acid
PubChem CID59240346
Molecular FormulaC25H18ClF3N2O3
Molecular Weight486.88 g/mol
Exact Mass486.10
IUPAC Name2-[4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C25H18ClF3N2O3/c26-21-3-1-2-4-22(21)31-19(14-23(30-31)25(27,28)29)15-34-20-11-9-18(10-12-20)17-7-5-16(6-8-17)13-24(32)33/h1-12,14H,13,15H2,(H,32,33)
InChIKeyWBBBOCHCRQBXMM-UHFFFAOYSA-N
XLogP6.42
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.88
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]acetic acid (CID 59240346) is 2-[4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]acetic acid is O=C(O)Cc1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1.
What is the InChIKey of 2-[4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]acetic acid?
The InChIKey is WBBBOCHCRQBXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N2O3/c26-21-3-1-2-4-22(21)31-19(14-23(30-31)25(27,28)29)15-34-20-11-9-18(10-12-20)17-7-5-16(6-8-17)13-24(32)33/h1-12,14H,13,15H2,(H,32,33).
What are the key properties of 2-[4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]acetic acid?
2-[4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]acetic acid has a molecular weight of 486.88 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]acetic acid is sourced from PubChem (CID 59240346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).