4-[4-[(4-fluoroanilino)methyl]-3-(4-hydroxy-3-methoxyphenyl)pyrazol-1-yl]benzoic acid

C24H20FN3O4 — CID 155805502

IUPAC4-[4-[(4-fluoroanilino)methyl]-3-(4-hydroxy-3-methoxyphenyl)pyrazol-1-yl]benzoic acid
SMILESCOc1cc(-c2nn(-c3ccc(C(=O)O)cc3)cc2CNc2ccc(F)cc2)ccc1O
InChIInChI=1S/C24H20FN3O4/c1-32-22-12-16(4-11-21(22)29)23-17(13-26-19-7-5-18(25)6-8-19)14-28(27-23)20-9-2-15(3-10-20)24(30)31/h2-12,14,26,29H,13H2,1H3,(H,30,31)
InChIKeyFUSJSXCXLDEZLB-UHFFFAOYSA-N
MW433.44 g/mol
LogP4.70
Rot. Bonds7

About 4-[4-[(4-fluoroanilino)methyl]-3-(4-hydroxy-3-methoxyphenyl)pyrazol-1-yl]benzoic acid

4-[4-[(4-fluoroanilino)methyl]-3-(4-hydroxy-3-methoxyphenyl)pyrazol-1-yl]benzoic acid (PubChem CID 155805502) has the molecular formula C24H20FN3O4 and a molecular weight of 433.44 g/mol. Its IUPAC name is 4-[4-[(4-fluoroanilino)methyl]-3-(4-hydroxy-3-methoxyphenyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(4-fluoroanilino)methyl]-3-(4-hydroxy-3-methoxyphenyl)pyrazol-1-yl]benzoic acid
PubChem CID155805502
Molecular FormulaC24H20FN3O4
Molecular Weight433.44 g/mol
Exact Mass433.14
IUPAC Name4-[4-[(4-fluoroanilino)methyl]-3-(4-hydroxy-3-methoxyphenyl)pyrazol-1-yl]benzoic acid
SMILESCOc1cc(-c2nn(-c3ccc(C(=O)O)cc3)cc2CNc2ccc(F)cc2)ccc1O
InChIInChI=1S/C24H20FN3O4/c1-32-22-12-16(4-11-21(22)29)23-17(13-26-19-7-5-18(25)6-8-19)14-28(27-23)20-9-2-15(3-10-20)24(30)31/h2-12,14,26,29H,13H2,1H3,(H,30,31)
InChIKeyFUSJSXCXLDEZLB-UHFFFAOYSA-N
XLogP4.70
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluoroanilino)methyl]-3-(4-hydroxy-3-methoxyphenyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(4-fluoroanilino)methyl]-3-(4-hydroxy-3-methoxyphenyl)pyrazol-1-yl]benzoic acid (CID 155805502) is 4-[4-[(4-fluoroanilino)methyl]-3-(4-hydroxy-3-methoxyphenyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(4-fluoroanilino)methyl]-3-(4-hydroxy-3-methoxyphenyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(4-fluoroanilino)methyl]-3-(4-hydroxy-3-methoxyphenyl)pyrazol-1-yl]benzoic acid is COc1cc(-c2nn(-c3ccc(C(=O)O)cc3)cc2CNc2ccc(F)cc2)ccc1O.
What is the InChIKey of 4-[4-[(4-fluoroanilino)methyl]-3-(4-hydroxy-3-methoxyphenyl)pyrazol-1-yl]benzoic acid?
The InChIKey is FUSJSXCXLDEZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O4/c1-32-22-12-16(4-11-21(22)29)23-17(13-26-19-7-5-18(25)6-8-19)14-28(27-23)20-9-2-15(3-10-20)24(30)31/h2-12,14,26,29H,13H2,1H3,(H,30,31).
What are the key properties of 4-[4-[(4-fluoroanilino)methyl]-3-(4-hydroxy-3-methoxyphenyl)pyrazol-1-yl]benzoic acid?
4-[4-[(4-fluoroanilino)methyl]-3-(4-hydroxy-3-methoxyphenyl)pyrazol-1-yl]benzoic acid has a molecular weight of 433.44 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluoroanilino)methyl]-3-(4-hydroxy-3-methoxyphenyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 155805502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).