3-[2-acetyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one

C26H18Cl2FN3O2 — CID 136798764

IUPAC3-[2-acetyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one
SMILESCC(=O)N1N=C(c2c(-c3ccccc3)c3ccc(Cl)cc3[nH]c2=O)CC1c1c(F)cccc1Cl
InChIInChI=1S/C26H18Cl2FN3O2/c1-14(33)32-22(24-18(28)8-5-9-19(24)29)13-21(31-32)25-23(15-6-3-2-4-7-15)17-11-10-16(27)12-20(17)30-26(25)34/h2-12,22H,13H2,1H3,(H,30,34)
InChIKeyPIXCSNQPQVLEDJ-UHFFFAOYSA-N
MW494.35 g/mol
LogP6.34
Rot. Bonds3

About 3-[2-acetyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one

3-[2-acetyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one (PubChem CID 136798764) has the molecular formula C26H18Cl2FN3O2 and a molecular weight of 494.35 g/mol. Its IUPAC name is 3-[2-acetyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[2-acetyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one
PubChem CID136798764
Molecular FormulaC26H18Cl2FN3O2
Molecular Weight494.35 g/mol
Exact Mass493.08
IUPAC Name3-[2-acetyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one
SMILESCC(=O)N1N=C(c2c(-c3ccccc3)c3ccc(Cl)cc3[nH]c2=O)CC1c1c(F)cccc1Cl
InChIInChI=1S/C26H18Cl2FN3O2/c1-14(33)32-22(24-18(28)8-5-9-19(24)29)13-21(31-32)25-23(15-6-3-2-4-7-15)17-11-10-16(27)12-20(17)30-26(25)34/h2-12,22H,13H2,1H3,(H,30,34)
InChIKeyPIXCSNQPQVLEDJ-UHFFFAOYSA-N
XLogP6.34
TPSA65.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.35
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one
CID 136798762
3-[(3R)-2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136877388
3-[(3R)-2-acetyl-3-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 136718570
3-[(3S)-2-acetyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]-7-methyl-4-phenyl-1H-quinolin-2-one
CID 136718631
3-[(3S)-2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 135933517
7-chloro-3-[3-(4-ethylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136798765
3-[(3R)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 136718568
3-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 1048932
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-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one
CID 136915115
6-chloro-3-[(3R)-3-(4-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135903048
3-[(3R)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one
CID 136718228

Frequently Asked Questions

What is the IUPAC name of 3-[2-acetyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 3-[2-acetyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one (CID 136798764) is 3-[2-acetyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[2-acetyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 3-[2-acetyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one is CC(=O)N1N=C(c2c(-c3ccccc3)c3ccc(Cl)cc3[nH]c2=O)CC1c1c(F)cccc1Cl.
What is the InChIKey of 3-[2-acetyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one?
The InChIKey is PIXCSNQPQVLEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2FN3O2/c1-14(33)32-22(24-18(28)8-5-9-19(24)29)13-21(31-32)25-23(15-6-3-2-4-7-15)17-11-10-16(27)12-20(17)30-26(25)34/h2-12,22H,13H2,1H3,(H,30,34).
What are the key properties of 3-[2-acetyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one?
3-[2-acetyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one has a molecular weight of 494.35 g/mol, XLogP of 6.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-acetyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 136798764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).