4-[1-(4-carboxyphenyl)-4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]pyrazol-3-yl]benzoic acid

C26H20F3N3O5 — CID 164889610

IUPAC4-[1-(4-carboxyphenyl)-4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]pyrazol-3-yl]benzoic acid
SMILESCOc1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)cc1C(F)(F)F
InChIInChI=1S/C26H20F3N3O5/c1-37-22-11-8-19(12-21(22)26(27,28)29)30-13-18-14-32(20-9-6-17(7-10-20)25(35)36)31-23(18)15-2-4-16(5-3-15)24(33)34/h2-12,14,30H,13H2,1H3,(H,33,34)(H,35,36)
InChIKeyHHILPTGQXBJCMS-UHFFFAOYSA-N
MW511.46 g/mol
LogP5.58
Rot. Bonds8

About 4-[1-(4-carboxyphenyl)-4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]pyrazol-3-yl]benzoic acid

4-[1-(4-carboxyphenyl)-4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]pyrazol-3-yl]benzoic acid (PubChem CID 164889610) has the molecular formula C26H20F3N3O5 and a molecular weight of 511.46 g/mol. Its IUPAC name is 4-[1-(4-carboxyphenyl)-4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-carboxyphenyl)-4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]pyrazol-3-yl]benzoic acid
PubChem CID164889610
Molecular FormulaC26H20F3N3O5
Molecular Weight511.46 g/mol
Exact Mass511.14
IUPAC Name4-[1-(4-carboxyphenyl)-4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]pyrazol-3-yl]benzoic acid
SMILESCOc1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)cc1C(F)(F)F
InChIInChI=1S/C26H20F3N3O5/c1-37-22-11-8-19(12-21(22)26(27,28)29)30-13-18-14-32(20-9-6-17(7-10-20)25(35)36)31-23(18)15-2-4-16(5-3-15)24(33)34/h2-12,14,30H,13H2,1H3,(H,33,34)(H,35,36)
InChIKeyHHILPTGQXBJCMS-UHFFFAOYSA-N
XLogP5.58
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.46
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-carboxyphenyl)-4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(4-carboxyphenyl)-4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]pyrazol-3-yl]benzoic acid (CID 164889610) is 4-[1-(4-carboxyphenyl)-4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-carboxyphenyl)-4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-carboxyphenyl)-4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]pyrazol-3-yl]benzoic acid is COc1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)cc1C(F)(F)F.
What is the InChIKey of 4-[1-(4-carboxyphenyl)-4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]pyrazol-3-yl]benzoic acid?
The InChIKey is HHILPTGQXBJCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O5/c1-37-22-11-8-19(12-21(22)26(27,28)29)30-13-18-14-32(20-9-6-17(7-10-20)25(35)36)31-23(18)15-2-4-16(5-3-15)24(33)34/h2-12,14,30H,13H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 4-[1-(4-carboxyphenyl)-4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]pyrazol-3-yl]benzoic acid?
4-[1-(4-carboxyphenyl)-4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]pyrazol-3-yl]benzoic acid has a molecular weight of 511.46 g/mol, XLogP of 5.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-carboxyphenyl)-4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 164889610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).