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

C27H22ClN3O3 — CID 3607940

IUPAC3-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccc(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(C)=O)cc1
InChIInChI=1S/C27H22ClN3O3/c1-16(32)31-24(17-8-11-20(34-2)12-9-17)15-23(30-31)26-25(18-6-4-3-5-7-18)21-14-19(28)10-13-22(21)29-27(26)33/h3-14,24H,15H2,1-2H3,(H,29,33)
InChIKeyJDOSOMGJNYKFSU-UHFFFAOYSA-N
MW471.94 g/mol
LogP5.55
Rot. Bonds4

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

3-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one (PubChem CID 3607940) has the molecular formula C27H22ClN3O3 and a molecular weight of 471.94 g/mol. Its IUPAC name is 3-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
PubChem CID3607940
Molecular FormulaC27H22ClN3O3
Molecular Weight471.94 g/mol
Exact Mass471.13
IUPAC Name3-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccc(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(C)=O)cc1
InChIInChI=1S/C27H22ClN3O3/c1-16(32)31-24(17-8-11-20(34-2)12-9-17)15-23(30-31)26-25(18-6-4-3-5-7-18)21-14-19(28)10-13-22(21)29-27(26)33/h3-14,24H,15H2,1-2H3,(H,29,33)
InChIKeyJDOSOMGJNYKFSU-UHFFFAOYSA-N
XLogP5.55
TPSA74.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.94
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 3-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one (CID 3607940) is 3-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 3-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one is COc1ccc(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(C)=O)cc1.
What is the InChIKey of 3-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The InChIKey is JDOSOMGJNYKFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O3/c1-16(32)31-24(17-8-11-20(34-2)12-9-17)15-23(30-31)26-25(18-6-4-3-5-7-18)21-14-19(28)10-13-22(21)29-27(26)33/h3-14,24H,15H2,1-2H3,(H,29,33).
What are the key properties of 3-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one?
3-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one has a molecular weight of 471.94 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 3607940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).