3-[(3R)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one

C28H24ClN3O3 — CID 136718568

IUPAC3-[(3R)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
SMILESCCOc1cccc([C@H]2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(C)=O)c1
InChIInChI=1S/C28H24ClN3O3/c1-3-35-21-11-7-10-19(14-21)25-16-24(31-32(25)17(2)33)27-26(18-8-5-4-6-9-18)22-15-20(29)12-13-23(22)30-28(27)34/h4-15,25H,3,16H2,1-2H3,(H,30,34)/t25-/m1/s1
InChIKeyMNKQRVWCIVKIJQ-RUZDIDTESA-N
MW485.97 g/mol
LogP5.94
Rot. Bonds5

About 3-[(3R)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one

3-[(3R)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one (PubChem CID 136718568) has the molecular formula C28H24ClN3O3 and a molecular weight of 485.97 g/mol. Its IUPAC name is 3-[(3R)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(3R)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
PubChem CID136718568
Molecular FormulaC28H24ClN3O3
Molecular Weight485.97 g/mol
Exact Mass485.15
IUPAC Name3-[(3R)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
SMILESCCOc1cccc([C@H]2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(C)=O)c1
InChIInChI=1S/C28H24ClN3O3/c1-3-35-21-11-7-10-19(14-21)25-16-24(31-32(25)17(2)33)27-26(18-8-5-4-6-9-18)22-15-20(29)12-13-23(22)30-28(27)34/h4-15,25H,3,16H2,1-2H3,(H,30,34)/t25-/m1/s1
InChIKeyMNKQRVWCIVKIJQ-RUZDIDTESA-N
XLogP5.94
TPSA74.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.97
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R)-2-acetyl-3-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 136718570
3-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 1048932
4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 2872495
3-[(3R)-2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-(3-chlorophenyl)-1H-quinolin-2-one
CID 136718608
6-chloro-3-[(3S)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135903028
6-chloro-3-[(3R)-3-(4-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135903048
5-[(3R)-3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 136799865
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
6-chloro-3-[(3R)-3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135903034
4-[(3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-N-(3-methoxyphenyl)-4-oxobutanamide
CID 136718572
3-[2-acetyl-3-(2-chloroquinolin-3-yl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 135877299
4-[(3S)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136718573

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 3-[(3R)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one (CID 136718568) is 3-[(3R)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(3R)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(3R)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one is CCOc1cccc([C@H]2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(C)=O)c1.
What is the InChIKey of 3-[(3R)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The InChIKey is MNKQRVWCIVKIJQ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H24ClN3O3/c1-3-35-21-11-7-10-19(14-21)25-16-24(31-32(25)17(2)33)27-26(18-8-5-4-6-9-18)22-15-20(29)12-13-23(22)30-28(27)34/h4-15,25H,3,16H2,1-2H3,(H,30,34)/t25-/m1/s1.
What are the key properties of 3-[(3R)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one?
3-[(3R)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one has a molecular weight of 485.97 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 136718568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).