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

C29H22N4O2 — CID 135933522

IUPAC3-[(3R)-2-acetyl-3-quinolin-2-yl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESCC(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@@H]1c1ccc2ccccc2n1
InChIInChI=1S/C29H22N4O2/c1-18(34)33-26(24-16-15-19-9-5-7-13-22(19)30-24)17-25(32-33)28-27(20-10-3-2-4-11-20)21-12-6-8-14-23(21)31-29(28)35/h2-16,26H,17H2,1H3,(H,31,35)/t26-/m1/s1
InChIKeyKTRGPNNKTFVMCJ-AREMUKBSSA-N
MW458.52 g/mol
LogP5.44
Rot. Bonds3

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

3-[(3R)-2-acetyl-3-quinolin-2-yl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (PubChem CID 135933522) has the molecular formula C29H22N4O2 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-[(3R)-2-acetyl-3-quinolin-2-yl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(3R)-2-acetyl-3-quinolin-2-yl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
PubChem CID135933522
Molecular FormulaC29H22N4O2
Molecular Weight458.52 g/mol
Exact Mass458.17
IUPAC Name3-[(3R)-2-acetyl-3-quinolin-2-yl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESCC(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@@H]1c1ccc2ccccc2n1
InChIInChI=1S/C29H22N4O2/c1-18(34)33-26(24-16-15-19-9-5-7-13-22(19)30-24)17-25(32-33)28-27(20-10-3-2-4-11-20)21-12-6-8-14-23(21)31-29(28)35/h2-16,26H,17H2,1H3,(H,31,35)/t26-/m1/s1
InChIKeyKTRGPNNKTFVMCJ-AREMUKBSSA-N
XLogP5.44
TPSA78.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3R)-2-acetyl-3-quinolin-2-yl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one with MolForge

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Related Compounds

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-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135887552
3-[2-acetyl-3-(2-chloroquinolin-3-yl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 135877299
3-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-(4-methylphenyl)-1H-quinolin-2-one
CID 136915128
3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one
CID 136915115
3-[(3R)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one
CID 136718228
4-[(3S)-3-(2-methylphenyl)-5-[4-(4-methylphenyl)-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136695098
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-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 136718570
3-[2-acetyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one
CID 136798764
3-[(3S)-2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 136718248
3-[(3S)-2-acetyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]-7-methyl-4-phenyl-1H-quinolin-2-one
CID 136718631

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-2-acetyl-3-quinolin-2-yl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 3-[(3R)-2-acetyl-3-quinolin-2-yl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (CID 135933522) is 3-[(3R)-2-acetyl-3-quinolin-2-yl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(3R)-2-acetyl-3-quinolin-2-yl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(3R)-2-acetyl-3-quinolin-2-yl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is CC(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@@H]1c1ccc2ccccc2n1.
What is the InChIKey of 3-[(3R)-2-acetyl-3-quinolin-2-yl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is KTRGPNNKTFVMCJ-AREMUKBSSA-N. The full InChI is InChI=1S/C29H22N4O2/c1-18(34)33-26(24-16-15-19-9-5-7-13-22(19)30-24)17-25(32-33)28-27(20-10-3-2-4-11-20)21-12-6-8-14-23(21)31-29(28)35/h2-16,26H,17H2,1H3,(H,31,35)/t26-/m1/s1.
What are the key properties of 3-[(3R)-2-acetyl-3-quinolin-2-yl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
3-[(3R)-2-acetyl-3-quinolin-2-yl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 458.52 g/mol, XLogP of 5.44, 3 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-quinolin-2-yl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 135933522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).