4-[4-[(4-propan-2-ylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid

C27H24F3N3O2 — CID 165368186

IUPAC4-[4-[(4-propan-2-ylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILESCC(C)c1ccc(NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H24F3N3O2/c1-17(2)18-7-11-23(12-8-18)31-15-21-16-33(24-13-9-22(10-14-24)27(28,29)30)32-25(21)19-3-5-20(6-4-19)26(34)35/h3-14,16-17,31H,15H2,1-2H3,(H,34,35)
InChIKeyGYHZXDCFGXEADN-UHFFFAOYSA-N
MW479.50 g/mol
LogP6.99
Rot. Bonds7

About 4-[4-[(4-propan-2-ylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid

4-[4-[(4-propan-2-ylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (PubChem CID 165368186) has the molecular formula C27H24F3N3O2 and a molecular weight of 479.50 g/mol. Its IUPAC name is 4-[4-[(4-propan-2-ylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(4-propan-2-ylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
PubChem CID165368186
Molecular FormulaC27H24F3N3O2
Molecular Weight479.50 g/mol
Exact Mass479.18
IUPAC Name4-[4-[(4-propan-2-ylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILESCC(C)c1ccc(NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H24F3N3O2/c1-17(2)18-7-11-23(12-8-18)31-15-21-16-33(24-13-9-22(10-14-24)27(28,29)30)32-25(21)19-3-5-20(6-4-19)26(34)35/h3-14,16-17,31H,15H2,1-2H3,(H,34,35)
InChIKeyGYHZXDCFGXEADN-UHFFFAOYSA-N
XLogP6.99
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4'-carbamoyl-5-{4-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-1-yl}-[1,1'-biphenyl]-3-carboxylic acid
CID 134611896
2-[3-Cyclopropyl-5-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071818
1-(4-methylphenyl)-3-phenyl-1H-pyrazole-4-carboxylic acid
CID 2513400
3-[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic Acid
CID 1486675
4-[4-(adamantan-2-ylcarbamoyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid
CID 25002426
4-[1-(4-Carbamoylphenyl)-5-(3,5-di-tert-butylphenyl)-1H-pyrazol-3-yl]benzoic acid
CID 89555359
Niraparib metabolite M1
CID 118737587
4'-(Piperidin-4-yl)-5-(4-(4-(trifluoromethyl)phenyl)-1h-1,2,3-triazol-1-yl)-[1,1'-biphenyl]-3-carboxylic acid
CID 132280527
3-[4-(3,4-Difluorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 135356790
3-(4-Piperidin-4-ylphenyl)-5-[4-(4-propan-2-ylphenyl)triazol-1-yl]benzoic acid
CID 135356879
3-(4-Piperidin-4-ylphenyl)-5-[4-(4-propylphenyl)triazol-1-yl]benzoic acid
CID 135356919
3-[4-(4-Methylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 135356965

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-propan-2-ylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[4-[(4-propan-2-ylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (CID 165368186) is 4-[4-[(4-propan-2-ylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(4-propan-2-ylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[4-[(4-propan-2-ylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is CC(C)c1ccc(NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[(4-propan-2-ylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The InChIKey is GYHZXDCFGXEADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O2/c1-17(2)18-7-11-23(12-8-18)31-15-21-16-33(24-13-9-22(10-14-24)27(28,29)30)32-25(21)19-3-5-20(6-4-19)26(34)35/h3-14,16-17,31H,15H2,1-2H3,(H,34,35).
What are the key properties of 4-[4-[(4-propan-2-ylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
4-[4-[(4-propan-2-ylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid has a molecular weight of 479.50 g/mol, XLogP of 6.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-propan-2-ylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 165368186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).