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

C24H20FN3O3 — CID 171391988

IUPAC4-[3-(4-fluorophenyl)-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid
SMILESCOc1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20FN3O3/c1-31-22-12-8-20(9-13-22)26-14-18-15-28(21-10-4-17(5-11-21)24(29)30)27-23(18)16-2-6-19(25)7-3-16/h2-13,15,26H,14H2,1H3,(H,29,30)
InChIKeyZICKOTMCVRXDAH-UHFFFAOYSA-N
MW417.44 g/mol
LogP5.00
Rot. Bonds7

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

4-[3-(4-fluorophenyl)-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid (PubChem CID 171391988) has the molecular formula C24H20FN3O3 and a molecular weight of 417.44 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid
PubChem CID171391988
Molecular FormulaC24H20FN3O3
Molecular Weight417.44 g/mol
Exact Mass417.15
IUPAC Name4-[3-(4-fluorophenyl)-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid
SMILESCOc1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20FN3O3/c1-31-22-12-8-20(9-13-22)26-14-18-15-28(21-10-4-17(5-11-21)24(29)30)27-23(18)16-2-6-19(25)7-3-16/h2-13,15,26H,14H2,1H3,(H,29,30)
InChIKeyZICKOTMCVRXDAH-UHFFFAOYSA-N
XLogP5.00
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 55.00
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-(4-fluorophenyl)-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid (CID 171391988) is 4-[3-(4-fluorophenyl)-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(4-fluorophenyl)-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid is COc1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid?
The InChIKey is ZICKOTMCVRXDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3/c1-31-22-12-8-20(9-13-22)26-14-18-15-28(21-10-4-17(5-11-21)24(29)30)27-23(18)16-2-6-19(25)7-3-16/h2-13,15,26H,14H2,1H3,(H,29,30).
What are the key properties of 4-[3-(4-fluorophenyl)-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid?
4-[3-(4-fluorophenyl)-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid has a molecular weight of 417.44 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 171391988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).