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

C25H18F3N3O4 — CID 165415959

IUPAC3-[[3-(4-carboxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C25H18F3N3O4/c26-25(27,28)19-8-10-21(11-9-19)31-14-18(13-29-20-3-1-2-17(12-20)24(34)35)22(30-31)15-4-6-16(7-5-15)23(32)33/h1-12,14,29H,13H2,(H,32,33)(H,34,35)
InChIKeyTVKQQOIGORKXEY-UHFFFAOYSA-N
MW481.43 g/mol
LogP5.57
Rot. Bonds7

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

3-[[3-(4-carboxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]benzoic acid (PubChem CID 165415959) has the molecular formula C25H18F3N3O4 and a molecular weight of 481.43 g/mol. Its IUPAC name is 3-[[3-(4-carboxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[3-(4-carboxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]benzoic acid
PubChem CID165415959
Molecular FormulaC25H18F3N3O4
Molecular Weight481.43 g/mol
Exact Mass481.12
IUPAC Name3-[[3-(4-carboxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C25H18F3N3O4/c26-25(27,28)19-8-10-21(11-9-19)31-14-18(13-29-20-3-1-2-17(12-20)24(34)35)22(30-31)15-4-6-16(7-5-15)23(32)33/h1-12,14,29H,13H2,(H,32,33)(H,34,35)
InChIKeyTVKQQOIGORKXEY-UHFFFAOYSA-N
XLogP5.57
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.43
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-carboxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]benzoic acid?
The IUPAC name of 3-[[3-(4-carboxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]benzoic acid (CID 165415959) is 3-[[3-(4-carboxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]benzoic acid.
What is the SMILES notation for 3-[[3-(4-carboxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]benzoic acid?
The canonical SMILES for 3-[[3-(4-carboxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]benzoic acid is O=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[3-(4-carboxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]benzoic acid?
The InChIKey is TVKQQOIGORKXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O4/c26-25(27,28)19-8-10-21(11-9-19)31-14-18(13-29-20-3-1-2-17(12-20)24(34)35)22(30-31)15-4-6-16(7-5-15)23(32)33/h1-12,14,29H,13H2,(H,32,33)(H,34,35).
What are the key properties of 3-[[3-(4-carboxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]benzoic acid?
3-[[3-(4-carboxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]benzoic acid has a molecular weight of 481.43 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-carboxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]benzoic acid is sourced from PubChem (CID 165415959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).