4-[4-[(4-tert-butylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid

C28H26F3N3O2 — CID 165368148

IUPAC4-[4-[(4-tert-butylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILESCC(C)(C)c1ccc(NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C28H26F3N3O2/c1-27(2,3)21-8-12-23(13-9-21)32-16-20-17-34(24-14-10-22(11-15-24)28(29,30)31)33-25(20)18-4-6-19(7-5-18)26(35)36/h4-15,17,32H,16H2,1-3H3,(H,35,36)
InChIKeyBVNWCIOJXWIUOE-UHFFFAOYSA-N
MW493.53 g/mol
LogP7.17
Rot. Bonds6

About 4-[4-[(4-tert-butylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid

4-[4-[(4-tert-butylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (PubChem CID 165368148) has the molecular formula C28H26F3N3O2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 4-[4-[(4-tert-butylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(4-tert-butylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
PubChem CID165368148
Molecular FormulaC28H26F3N3O2
Molecular Weight493.53 g/mol
Exact Mass493.20
IUPAC Name4-[4-[(4-tert-butylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILESCC(C)(C)c1ccc(NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C28H26F3N3O2/c1-27(2,3)21-8-12-23(13-9-21)32-16-20-17-34(24-14-10-22(11-15-24)28(29,30)31)33-25(20)18-4-6-19(7-5-18)26(35)36/h4-15,17,32H,16H2,1-3H3,(H,35,36)
InChIKeyBVNWCIOJXWIUOE-UHFFFAOYSA-N
XLogP7.17
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)-3-phenyl-1H-pyrazole-4-carboxylic acid
CID 2513400
Fulimetibant
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3-[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic Acid
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4-[4-(adamantan-2-ylcarbamoyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid
CID 25002426
4-[5-(3,5-Ditert-butylphenyl)-1-[4-(dimethylcarbamoyl)phenyl]pyrazol-3-yl]benzoic acid
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4-[1-(4-Carbamoylphenyl)-5-(3,5-di-tert-butylphenyl)-1H-pyrazol-3-yl]benzoic acid
CID 89555359
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-Piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
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3-(4-Piperidin-4-ylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
CID 139406787
3-(4-Carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
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3-[4-(3-Aminoprop-1-ynyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
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3-(4-Acetamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-tert-butylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[4-[(4-tert-butylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (CID 165368148) is 4-[4-[(4-tert-butylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(4-tert-butylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[4-[(4-tert-butylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is CC(C)(C)c1ccc(NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[(4-tert-butylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The InChIKey is BVNWCIOJXWIUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O2/c1-27(2,3)21-8-12-23(13-9-21)32-16-20-17-34(24-14-10-22(11-15-24)28(29,30)31)33-25(20)18-4-6-19(7-5-18)26(35)36/h4-15,17,32H,16H2,1-3H3,(H,35,36).
What are the key properties of 4-[4-[(4-tert-butylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
4-[4-[(4-tert-butylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid has a molecular weight of 493.53 g/mol, XLogP of 7.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-tert-butylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 165368148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).