[2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-hydroxybenzoate

C28H22N2O4 — CID 23769225

IUPAC[2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-hydroxybenzoate
SMILESO=C(OCC(=O)N1N=C(c2ccc3ccccc3c2)CC1c1ccccc1)c1cccc(O)c1
InChIInChI=1S/C28H22N2O4/c31-24-12-6-11-23(16-24)28(33)34-18-27(32)30-26(20-8-2-1-3-9-20)17-25(29-30)22-14-13-19-7-4-5-10-21(19)15-22/h1-16,26,31H,17-18H2
InChIKeyDULXQBZYQMMDPY-UHFFFAOYSA-N
MW450.49 g/mol
LogP5.08
Rot. Bonds5

About [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-hydroxybenzoate

[2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-hydroxybenzoate (PubChem CID 23769225) has the molecular formula C28H22N2O4 and a molecular weight of 450.49 g/mol. Its IUPAC name is [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-hydroxybenzoate.

Molecular Properties

Compound Name[2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-hydroxybenzoate
PubChem CID23769225
Molecular FormulaC28H22N2O4
Molecular Weight450.49 g/mol
Exact Mass450.16
IUPAC Name[2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-hydroxybenzoate
SMILESO=C(OCC(=O)N1N=C(c2ccc3ccccc3c2)CC1c1ccccc1)c1cccc(O)c1
InChIInChI=1S/C28H22N2O4/c31-24-12-6-11-23(16-24)28(33)34-18-27(32)30-26(20-8-2-1-3-9-20)17-25(29-30)22-14-13-19-7-4-5-10-21(19)15-22/h1-16,26,31H,17-18H2
InChIKeyDULXQBZYQMMDPY-UHFFFAOYSA-N
XLogP5.08
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[3-(4-Methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 4424311
4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide
CID 135614904
[2-[3-(4-Methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-fluorobenzoate
CID 24050496
[2-Oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-hydroxy-4-methylbenzoate
CID 16576091
(3-(1-hydroxynaphthalen-2-yl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone
CID 4678243
[2-(5-Naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate
CID 3379139
[2-[3-(4-Methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] anthracene-9-carboxylate
CID 3592192
[3-(1-hydroxynaphthalen-2-yl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl](4-methylphenyl)methanone
CID 3653314
[2-(5-Naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 3682619
4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide
CID 4038488
(3-(1-hydroxynaphthalen-2-yl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone
CID 4567142
[2-[3-(4-Methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 4626439

Frequently Asked Questions

What is the IUPAC name of [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-hydroxybenzoate?
The IUPAC name of [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-hydroxybenzoate (CID 23769225) is [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-hydroxybenzoate.
What is the SMILES notation for [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-hydroxybenzoate?
The canonical SMILES for [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-hydroxybenzoate is O=C(OCC(=O)N1N=C(c2ccc3ccccc3c2)CC1c1ccccc1)c1cccc(O)c1.
What is the InChIKey of [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-hydroxybenzoate?
The InChIKey is DULXQBZYQMMDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O4/c31-24-12-6-11-23(16-24)28(33)34-18-27(32)30-26(20-8-2-1-3-9-20)17-25(29-30)22-14-13-19-7-4-5-10-21(19)15-22/h1-16,26,31H,17-18H2.
What are the key properties of [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-hydroxybenzoate?
[2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-hydroxybenzoate has a molecular weight of 450.49 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-hydroxybenzoate is sourced from PubChem (CID 23769225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).