[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate

C28H23N3O5 — CID 2339594

IUPAC[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
SMILESCOc1ccc([C@@H]2C=C(c3ccccc3)NN2C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)cc1
InChIInChI=1S/C28H23N3O5/c1-35-20-13-11-19(12-14-20)25-16-24(18-7-3-2-4-8-18)30-31(25)27(33)17-36-28(34)22-15-26(32)29-23-10-6-5-9-21(22)23/h2-16,25,30H,17H2,1H3,(H,29,32)/t25-/m0/s1
InChIKeyBBBORQWJILEKJJ-VWLOTQADSA-N
MW481.51 g/mol
LogP3.82
Rot. Bonds6

About [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate

[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate (PubChem CID 2339594) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
PubChem CID2339594
Molecular FormulaC28H23N3O5
Molecular Weight481.51 g/mol
Exact Mass481.16
IUPAC Name[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
SMILESCOc1ccc([C@@H]2C=C(c3ccccc3)NN2C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)cc1
InChIInChI=1S/C28H23N3O5/c1-35-20-13-11-19(12-14-20)25-16-24(18-7-3-2-4-8-18)30-31(25)27(33)17-36-28(34)22-15-26(32)29-23-10-6-5-9-21(22)23/h2-16,25,30H,17H2,1H3,(H,29,32)/t25-/m0/s1
InChIKeyBBBORQWJILEKJJ-VWLOTQADSA-N
XLogP3.82
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-fluorobenzoate
CID 2352034
[2-(4-methoxyanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2573596
2-(4-methoxyphenoxy)ethyl 2-oxo-1H-quinoline-4-carboxylate
CID 2431955
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2644039
phenacyl 2-oxo-1H-quinoline-4-carboxylate
CID 684408
1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2466356
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]ethanone
CID 2109575
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 4087645
(2-oxo-2-piperidin-1-ylethyl) 2-oxo-1H-quinoline-4-carboxylate
CID 2646060
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 8789505
methanamine;2-oxo-1H-quinoline-4-carboxylic acid
CID 143703164
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2390297

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
The IUPAC name of [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate (CID 2339594) is [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate.
What is the SMILES notation for [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
The canonical SMILES for [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate is COc1ccc([C@@H]2C=C(c3ccccc3)NN2C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)cc1.
What is the InChIKey of [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
The InChIKey is BBBORQWJILEKJJ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H23N3O5/c1-35-20-13-11-19(12-14-20)25-16-24(18-7-3-2-4-8-18)30-31(25)27(33)17-36-28(34)22-15-26(32)29-23-10-6-5-9-21(22)23/h2-16,25,30H,17H2,1H3,(H,29,32)/t25-/m0/s1.
What are the key properties of [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate has a molecular weight of 481.51 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate is sourced from PubChem (CID 2339594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).