2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid

C24H20N2O5 — CID 3254809

IUPAC2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid
SMILESCOc1ccc(C2=NN(C(=O)c3ccccc3C(=O)O)C(c3ccccc3O)C2)cc1
InChIInChI=1S/C24H20N2O5/c1-31-16-12-10-15(11-13-16)20-14-21(19-8-4-5-9-22(19)27)26(25-20)23(28)17-6-2-3-7-18(17)24(29)30/h2-13,21,27H,14H2,1H3,(H,29,30)
InChIKeyKYIZNTQDIPCPJU-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.09
Rot. Bonds5

About 2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid

2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid (PubChem CID 3254809) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid
PubChem CID3254809
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid
SMILESCOc1ccc(C2=NN(C(=O)c3ccccc3C(=O)O)C(c3ccccc3O)C2)cc1
InChIInChI=1S/C24H20N2O5/c1-31-16-12-10-15(11-13-16)20-14-21(19-8-4-5-9-22(19)27)26(25-20)23(28)17-6-2-3-7-18(17)24(29)30/h2-13,21,27H,14H2,1H3,(H,29,30)
InChIKeyKYIZNTQDIPCPJU-UHFFFAOYSA-N
XLogP4.09
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoate
CID 7741724
(2-chlorophenyl)-[(3S)-3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 40554560
[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone
CID 3610997
1-[5-(3,5-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 86820212
[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3753761
1-[3-(2-hydroxy-3-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3162036
4-[3-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 2885924
1-[(3R)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93229431
(4-bromophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 7233080
(2-chlorophenyl)-[3-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 3771089
1-[(3S)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172755
5-[(3S)-3-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 1157080

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid?
The IUPAC name of 2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid (CID 3254809) is 2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid.
What is the SMILES notation for 2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid?
The canonical SMILES for 2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid is COc1ccc(C2=NN(C(=O)c3ccccc3C(=O)O)C(c3ccccc3O)C2)cc1.
What is the InChIKey of 2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid?
The InChIKey is KYIZNTQDIPCPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5/c1-31-16-12-10-15(11-13-16)20-14-21(19-8-4-5-9-22(19)27)26(25-20)23(28)17-6-2-3-7-18(17)24(29)30/h2-13,21,27H,14H2,1H3,(H,29,30).
What are the key properties of 2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid?
2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid has a molecular weight of 416.43 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid is sourced from PubChem (CID 3254809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).