4-[1-(4-carboxyphenyl)-4-[(4-methoxyanilino)methyl]pyrazol-3-yl]benzoic acid

C25H21N3O5 — CID 155808884

IUPAC4-[1-(4-carboxyphenyl)-4-[(4-methoxyanilino)methyl]pyrazol-3-yl]benzoic acid
SMILESCOc1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H21N3O5/c1-33-22-12-8-20(9-13-22)26-14-19-15-28(21-10-6-18(7-11-21)25(31)32)27-23(19)16-2-4-17(5-3-16)24(29)30/h2-13,15,26H,14H2,1H3,(H,29,30)(H,31,32)
InChIKeyAVKNQSCWMGIJEP-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.56
Rot. Bonds8

About 4-[1-(4-carboxyphenyl)-4-[(4-methoxyanilino)methyl]pyrazol-3-yl]benzoic acid

4-[1-(4-carboxyphenyl)-4-[(4-methoxyanilino)methyl]pyrazol-3-yl]benzoic acid (PubChem CID 155808884) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is 4-[1-(4-carboxyphenyl)-4-[(4-methoxyanilino)methyl]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-carboxyphenyl)-4-[(4-methoxyanilino)methyl]pyrazol-3-yl]benzoic acid
PubChem CID155808884
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name4-[1-(4-carboxyphenyl)-4-[(4-methoxyanilino)methyl]pyrazol-3-yl]benzoic acid
SMILESCOc1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H21N3O5/c1-33-22-12-8-20(9-13-22)26-14-19-15-28(21-10-6-18(7-11-21)25(31)32)27-23(19)16-2-4-17(5-3-16)24(29)30/h2-13,15,26H,14H2,1H3,(H,29,30)(H,31,32)
InChIKeyAVKNQSCWMGIJEP-UHFFFAOYSA-N
XLogP4.56
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.56
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-methoxyanilino)methyl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(4-carboxyphenyl)-4-[(4-methoxyanilino)methyl]pyrazol-3-yl]benzoic acid (CID 155808884) is 4-[1-(4-carboxyphenyl)-4-[(4-methoxyanilino)methyl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-carboxyphenyl)-4-[(4-methoxyanilino)methyl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-carboxyphenyl)-4-[(4-methoxyanilino)methyl]pyrazol-3-yl]benzoic acid is COc1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[1-(4-carboxyphenyl)-4-[(4-methoxyanilino)methyl]pyrazol-3-yl]benzoic acid?
The InChIKey is AVKNQSCWMGIJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-33-22-12-8-20(9-13-22)26-14-19-15-28(21-10-6-18(7-11-21)25(31)32)27-23(19)16-2-4-17(5-3-16)24(29)30/h2-13,15,26H,14H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 4-[1-(4-carboxyphenyl)-4-[(4-methoxyanilino)methyl]pyrazol-3-yl]benzoic acid?
4-[1-(4-carboxyphenyl)-4-[(4-methoxyanilino)methyl]pyrazol-3-yl]benzoic acid has a molecular weight of 443.46 g/mol, XLogP of 4.56, 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-methoxyanilino)methyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 155808884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).