4-[4-(anilinomethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid

C24H18F3N3O2 — CID 165368136

IUPAC4-[4-(anilinomethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2ccccc2)cc1
InChIInChI=1S/C24H18F3N3O2/c25-24(26,27)19-10-12-21(13-11-19)30-15-18(14-28-20-4-2-1-3-5-20)22(29-30)16-6-8-17(9-7-16)23(31)32/h1-13,15,28H,14H2,(H,31,32)
InChIKeyXKODIEHOMXHQPX-UHFFFAOYSA-N
MW437.42 g/mol
LogP5.87
Rot. Bonds6

About 4-[4-(anilinomethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid

4-[4-(anilinomethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (PubChem CID 165368136) has the molecular formula C24H18F3N3O2 and a molecular weight of 437.42 g/mol. Its IUPAC name is 4-[4-(anilinomethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(anilinomethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
PubChem CID165368136
Molecular FormulaC24H18F3N3O2
Molecular Weight437.42 g/mol
Exact Mass437.14
IUPAC Name4-[4-(anilinomethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2ccccc2)cc1
InChIInChI=1S/C24H18F3N3O2/c25-24(26,27)19-10-12-21(13-11-19)30-15-18(14-28-20-4-2-1-3-5-20)22(29-30)16-6-8-17(9-7-16)23(31)32/h1-13,15,28H,14H2,(H,31,32)
InChIKeyXKODIEHOMXHQPX-UHFFFAOYSA-N
XLogP5.87
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.42
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(anilinomethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[4-(anilinomethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (CID 165368136) is 4-[4-(anilinomethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[4-(anilinomethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[4-(anilinomethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2ccccc2)cc1.
What is the InChIKey of 4-[4-(anilinomethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The InChIKey is XKODIEHOMXHQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O2/c25-24(26,27)19-10-12-21(13-11-19)30-15-18(14-28-20-4-2-1-3-5-20)22(29-30)16-6-8-17(9-7-16)23(31)32/h1-13,15,28H,14H2,(H,31,32).
What are the key properties of 4-[4-(anilinomethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
4-[4-(anilinomethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid has a molecular weight of 437.42 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(anilinomethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 165368136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).