4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid

C26H19F6N3O3 — CID 169448256

IUPAC4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid
SMILESCOc1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H19F6N3O3/c1-38-22-8-4-20(5-9-22)33-13-17-14-35(21-6-2-15(3-7-21)24(36)37)34-23(17)16-10-18(25(27,28)29)12-19(11-16)26(30,31)32/h2-12,14,33H,13H2,1H3,(H,36,37)
InChIKeyNPQKXAHNCWIXDB-UHFFFAOYSA-N
MW535.44 g/mol
LogP6.90
Rot. Bonds7

About 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid

4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid (PubChem CID 169448256) has the molecular formula C26H19F6N3O3 and a molecular weight of 535.44 g/mol. Its IUPAC name is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid
PubChem CID169448256
Molecular FormulaC26H19F6N3O3
Molecular Weight535.44 g/mol
Exact Mass535.13
IUPAC Name4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid
SMILESCOc1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H19F6N3O3/c1-38-22-8-4-20(5-9-22)33-13-17-14-35(21-6-2-15(3-7-21)24(36)37)34-23(17)16-10-18(25(27,28)29)12-19(11-16)26(30,31)32/h2-12,14,33H,13H2,1H3,(H,36,37)
InChIKeyNPQKXAHNCWIXDB-UHFFFAOYSA-N
XLogP6.90
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.44
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(4-Methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 788035
3-(3-((3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamido)propanoic acid
CID 53316573
3-[[4-[1-[4-[4-(Trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoic acid
CID 60151375
3-[[4-[2-Methyl-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]propyl]benzoyl]amino]propanoic acid
CID 60151936
3-[[4-[3-Methyl-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoic acid
CID 60151938
3-[1-[4-(2-Fluoro-5-methoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834055
3-[1-[4-(3-Methoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834056
3-[[4-[2,2-Dimethyl-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]propyl]benzoyl]amino]propanoic acid
CID 71614522
N-(4-methoxyphenyl)-1,3-diphenyl-1H-pyrazole-4-carboxamide
CID 1217619
3-(4-((5-cyclohexyl-1-(4-(trifluoromethoxy)phenyl)-1H-pyrazol-4-yl)methyl)benzamido)propanoic acid
CID 10369244
4-(4-((3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamido)butanoic acid
CID 10416258
3-(4-((3-cyclohexyl-1-(4-(trifluoromethoxy)phenyl)-1H-pyrazol-4-yl)methyl)benzamido)propanoic acid
CID 11756248

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid (CID 169448256) is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid is COc1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid?
The InChIKey is NPQKXAHNCWIXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F6N3O3/c1-38-22-8-4-20(5-9-22)33-13-17-14-35(21-6-2-15(3-7-21)24(36)37)34-23(17)16-10-18(25(27,28)29)12-19(11-16)26(30,31)32/h2-12,14,33H,13H2,1H3,(H,36,37).
What are the key properties of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid?
4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid has a molecular weight of 535.44 g/mol, XLogP of 6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 169448256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).