2-[(3R)-3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoate

C24H19N2O5- — CID 7741724

IUPAC2-[(3R)-3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoate
SMILESCOc1ccc(C2=NN(C(=O)c3ccccc3C(=O)[O-])[C@@H](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)/p-1/t21-/m1/s1
InChIKeyKYIZNTQDIPCPJU-OAQYLSRUSA-M
MW415.43 g/mol
LogP2.76
Rot. Bonds5

About 2-[(3R)-3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoate

2-[(3R)-3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoate (PubChem CID 7741724) has the molecular formula C24H19N2O5- and a molecular weight of 415.43 g/mol. Its IUPAC name is 2-[(3R)-3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoate.

Molecular Properties

Compound Name2-[(3R)-3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoate
PubChem CID7741724
Molecular FormulaC24H19N2O5-
Molecular Weight415.43 g/mol
Exact Mass415.13
IUPAC Name2-[(3R)-3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoate
SMILESCOc1ccc(C2=NN(C(=O)c3ccccc3C(=O)[O-])[C@@H](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)/p-1/t21-/m1/s1
InChIKeyKYIZNTQDIPCPJU-OAQYLSRUSA-M
XLogP2.76
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid
CID 3254809
(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-[3-(2-hydroxy-3-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3162036
1-[5-(3,5-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 86820212
(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
[(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 7172770
[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3753761
(2-chlorophenyl)-[(3R)-3-(2,3-dimethoxyphenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 99798932
[(3S)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone
CID 40818636
4-[3-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 2885924

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoate?
The IUPAC name of 2-[(3R)-3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoate (CID 7741724) is 2-[(3R)-3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoate.
What is the SMILES notation for 2-[(3R)-3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoate?
The canonical SMILES for 2-[(3R)-3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoate is COc1ccc(C2=NN(C(=O)c3ccccc3C(=O)[O-])[C@@H](c3ccccc3O)C2)cc1.
What is the InChIKey of 2-[(3R)-3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoate?
The InChIKey is KYIZNTQDIPCPJU-OAQYLSRUSA-M. 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)/p-1/t21-/m1/s1.
What are the key properties of 2-[(3R)-3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoate?
2-[(3R)-3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoate has a molecular weight of 415.43 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoate is sourced from PubChem (CID 7741724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).