4-[5-(2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid

C23H20N2O4 — CID 164615381

IUPAC4-[5-(2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCOc1ccc(C2CC(c3ccccc3O)=NN2c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C23H20N2O4/c1-29-18-12-8-15(9-13-18)21-14-20(19-4-2-3-5-22(19)26)24-25(21)17-10-6-16(7-11-17)23(27)28/h2-13,21,26H,14H2,1H3,(H,27,28)
InChIKeySIZJIEORRZMXBH-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.45
Rot. Bonds5

About 4-[5-(2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid

4-[5-(2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid (PubChem CID 164615381) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is 4-[5-(2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
PubChem CID164615381
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name4-[5-(2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCOc1ccc(C2CC(c3ccccc3O)=NN2c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C23H20N2O4/c1-29-18-12-8-15(9-13-18)21-14-20(19-4-2-3-5-22(19)26)24-25(21)17-10-6-16(7-11-17)23(27)28/h2-13,21,26H,14H2,1H3,(H,27,28)
InChIKeySIZJIEORRZMXBH-UHFFFAOYSA-N
XLogP4.45
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid (CID 164615381) is 4-[5-(2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid is COc1ccc(C2CC(c3ccccc3O)=NN2c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[5-(2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The InChIKey is SIZJIEORRZMXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-29-18-12-8-15(9-13-18)21-14-20(19-4-2-3-5-22(19)26)24-25(21)17-10-6-16(7-11-17)23(27)28/h2-13,21,26H,14H2,1H3,(H,27,28).
What are the key properties of 4-[5-(2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
4-[5-(2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid has a molecular weight of 388.42 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid is sourced from PubChem (CID 164615381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).