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

C26H20FN3O2 — CID 136877388

IUPAC3-[(3R)-2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESCC(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@@H]1c1ccccc1F
InChIInChI=1S/C26H20FN3O2/c1-16(31)30-23(18-11-5-7-13-20(18)27)15-22(29-30)25-24(17-9-3-2-4-10-17)19-12-6-8-14-21(19)28-26(25)32/h2-14,23H,15H2,1H3,(H,28,32)/t23-/m1/s1
InChIKeyHLOOAXQRZCIUQS-HSZRJFAPSA-N
MW425.46 g/mol
LogP5.03
Rot. Bonds3

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

3-[(3R)-2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (PubChem CID 136877388) has the molecular formula C26H20FN3O2 and a molecular weight of 425.46 g/mol. Its IUPAC name is 3-[(3R)-2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(3R)-2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
PubChem CID136877388
Molecular FormulaC26H20FN3O2
Molecular Weight425.46 g/mol
Exact Mass425.15
IUPAC Name3-[(3R)-2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESCC(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@@H]1c1ccccc1F
InChIInChI=1S/C26H20FN3O2/c1-16(31)30-23(18-11-5-7-13-20(18)27)15-22(29-30)25-24(17-9-3-2-4-10-17)19-12-6-8-14-21(19)28-26(25)32/h2-14,23H,15H2,1H3,(H,28,32)/t23-/m1/s1
InChIKeyHLOOAXQRZCIUQS-HSZRJFAPSA-N
XLogP5.03
TPSA65.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.46
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3S)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135887552
3-[(3R)-2-acetyl-3-quinolin-2-yl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135933522
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-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 135933517
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-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 136718248
3-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one
CID 136798762
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-[(3R)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one
CID 136718228
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-(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-[(3R)-2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 3-[(3R)-2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (CID 136877388) is 3-[(3R)-2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(3R)-2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(3R)-2-acetyl-3-(2-fluorophenyl)-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]1c1ccccc1F.
What is the InChIKey of 3-[(3R)-2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is HLOOAXQRZCIUQS-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H20FN3O2/c1-16(31)30-23(18-11-5-7-13-20(18)27)15-22(29-30)25-24(17-9-3-2-4-10-17)19-12-6-8-14-21(19)28-26(25)32/h2-14,23H,15H2,1H3,(H,28,32)/t23-/m1/s1.
What are the key properties of 3-[(3R)-2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
3-[(3R)-2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 425.46 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 136877388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).