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

C28H25N3O3 — CID 136915128

IUPAC3-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-(4-methylphenyl)-1H-quinolin-2-one
SMILESCOc1ccc([C@@H]2CC(c3c(-c4ccc(C)cc4)c4ccccc4[nH]c3=O)=NN2C(C)=O)cc1
InChIInChI=1S/C28H25N3O3/c1-17-8-10-20(11-9-17)26-22-6-4-5-7-23(22)29-28(33)27(26)24-16-25(31(30-24)18(2)32)19-12-14-21(34-3)15-13-19/h4-15,25H,16H2,1-3H3,(H,29,33)/t25-/m0/s1
InChIKeyAIYFAQAUKYXREG-VWLOTQADSA-N
MW451.53 g/mol
LogP5.21
Rot. Bonds4

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

3-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-(4-methylphenyl)-1H-quinolin-2-one (PubChem CID 136915128) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-(4-methylphenyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-(4-methylphenyl)-1H-quinolin-2-one
PubChem CID136915128
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Name3-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-(4-methylphenyl)-1H-quinolin-2-one
SMILESCOc1ccc([C@@H]2CC(c3c(-c4ccc(C)cc4)c4ccccc4[nH]c3=O)=NN2C(C)=O)cc1
InChIInChI=1S/C28H25N3O3/c1-17-8-10-20(11-9-17)26-22-6-4-5-7-23(22)29-28(33)27(26)24-16-25(31(30-24)18(2)32)19-12-14-21(34-3)15-13-19/h4-15,25H,16H2,1-3H3,(H,29,33)/t25-/m0/s1
InChIKeyAIYFAQAUKYXREG-VWLOTQADSA-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
4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3131545
3-[(3S)-2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 136718248
3-[(3R)-2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136877388
5-[2-[5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 174268572
3-[(3R)-2-acetyl-3-quinolin-2-yl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135933522
3-[(3S)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135887552
1-[(3S)-3-(4-methylphenyl)-5-(2-methyl-4-phenylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 52509545
3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one
CID 136915115
3-[(3S)-2-acetyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]-7-methyl-4-phenyl-1H-quinolin-2-one
CID 136718631
3-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 1048932

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-(4-methylphenyl)-1H-quinolin-2-one?
The IUPAC name of 3-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-(4-methylphenyl)-1H-quinolin-2-one (CID 136915128) is 3-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-(4-methylphenyl)-1H-quinolin-2-one.
What is the SMILES notation for 3-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-(4-methylphenyl)-1H-quinolin-2-one?
The canonical SMILES for 3-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-(4-methylphenyl)-1H-quinolin-2-one is COc1ccc([C@@H]2CC(c3c(-c4ccc(C)cc4)c4ccccc4[nH]c3=O)=NN2C(C)=O)cc1.
What is the InChIKey of 3-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-(4-methylphenyl)-1H-quinolin-2-one?
The InChIKey is AIYFAQAUKYXREG-VWLOTQADSA-N. The full InChI is InChI=1S/C28H25N3O3/c1-17-8-10-20(11-9-17)26-22-6-4-5-7-23(22)29-28(33)27(26)24-16-25(31(30-24)18(2)32)19-12-14-21(34-3)15-13-19/h4-15,25H,16H2,1-3H3,(H,29,33)/t25-/m0/s1.
What are the key properties of 3-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-(4-methylphenyl)-1H-quinolin-2-one?
3-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-(4-methylphenyl)-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-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-(4-methylphenyl)-1H-quinolin-2-one is sourced from PubChem (CID 136915128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).