3-[(3S)-2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one

C28H25N3O3 — CID 136718248

IUPAC3-[(3S)-2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccccc1[C@@H]1CC(c2c(-c3ccccc3)c3cc(C)ccc3[nH]c2=O)=NN1C(C)=O
InChIInChI=1S/C28H25N3O3/c1-17-13-14-22-21(15-17)26(19-9-5-4-6-10-19)27(28(33)29-22)23-16-24(31(30-23)18(2)32)20-11-7-8-12-25(20)34-3/h4-15,24H,16H2,1-3H3,(H,29,33)/t24-/m0/s1
InChIKeyIIFNIYLYRXJJCG-DEOSSOPVSA-N
MW451.53 g/mol
LogP5.21
Rot. Bonds4

About 3-[(3S)-2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one

3-[(3S)-2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one (PubChem CID 136718248) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-[(3S)-2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(3S)-2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
PubChem CID136718248
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Name3-[(3S)-2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccccc1[C@@H]1CC(c2c(-c3ccccc3)c3cc(C)ccc3[nH]c2=O)=NN1C(C)=O
InChIInChI=1S/C28H25N3O3/c1-17-13-14-22-21(15-17)26(19-9-5-4-6-10-19)27(28(33)29-22)23-16-24(31(30-23)18(2)32)20-11-7-8-12-25(20)34-3/h4-15,24H,16H2,1-3H3,(H,29,33)/t24-/m0/s1
InChIKeyIIFNIYLYRXJJCG-DEOSSOPVSA-N
XLogP5.21
TPSA74.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R)-2-acetyl-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 136743261
3-[(3S)-2-acetyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 136817061
3-[(3S)-2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 135933517
3-[(3R)-2-acetyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one
CID 136747863
6-chloro-3-[(3S)-3-(2-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136691266
3-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 1048932
3-[(3R)-2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136877388
3-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-(4-methylphenyl)-1H-quinolin-2-one
CID 136915128
4-[(3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1387742
6-chloro-3-[(3S)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135903028
3-[(3S)-2-acetyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]-7-methyl-4-phenyl-1H-quinolin-2-one
CID 136718631
3-[2-acetyl-3-(2-chloroquinolin-3-yl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 135877299

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 3-[(3S)-2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one (CID 136718248) is 3-[(3S)-2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(3S)-2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(3S)-2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one is COc1ccccc1[C@@H]1CC(c2c(-c3ccccc3)c3cc(C)ccc3[nH]c2=O)=NN1C(C)=O.
What is the InChIKey of 3-[(3S)-2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one?
The InChIKey is IIFNIYLYRXJJCG-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H25N3O3/c1-17-13-14-22-21(15-17)26(19-9-5-4-6-10-19)27(28(33)29-22)23-16-24(31(30-23)18(2)32)20-11-7-8-12-25(20)34-3/h4-15,24H,16H2,1-3H3,(H,29,33)/t24-/m0/s1.
What are the key properties of 3-[(3S)-2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one?
3-[(3S)-2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one has a molecular weight of 451.53 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 136718248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).