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

C33H26ClN3O3 — CID 155547239

IUPAC3-[2-acetyl-3-[4-(4-methoxyphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccc(-c2ccc(C3CC(c4c(-c5ccccc5)c5cc(Cl)ccc5[nH]c4=O)=NN3C(C)=O)cc2)cc1
InChIInChI=1S/C33H26ClN3O3/c1-20(38)37-30(23-10-8-21(9-11-23)22-12-15-26(40-2)16-13-22)19-29(36-37)32-31(24-6-4-3-5-7-24)27-18-25(34)14-17-28(27)35-33(32)39/h3-18,30H,19H2,1-2H3,(H,35,39)
InChIKeyBMZWJRCKOKXBGT-UHFFFAOYSA-N
MW548.04 g/mol
LogP7.22
Rot. Bonds5

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

3-[2-acetyl-3-[4-(4-methoxyphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one (PubChem CID 155547239) has the molecular formula C33H26ClN3O3 and a molecular weight of 548.04 g/mol. Its IUPAC name is 3-[2-acetyl-3-[4-(4-methoxyphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[2-acetyl-3-[4-(4-methoxyphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
PubChem CID155547239
Molecular FormulaC33H26ClN3O3
Molecular Weight548.04 g/mol
Exact Mass547.17
IUPAC Name3-[2-acetyl-3-[4-(4-methoxyphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccc(-c2ccc(C3CC(c4c(-c5ccccc5)c5cc(Cl)ccc5[nH]c4=O)=NN3C(C)=O)cc2)cc1
InChIInChI=1S/C33H26ClN3O3/c1-20(38)37-30(23-10-8-21(9-11-23)22-12-15-26(40-2)16-13-22)19-29(36-37)32-31(24-6-4-3-5-7-24)27-18-25(34)14-17-28(27)35-33(32)39/h3-18,30H,19H2,1-2H3,(H,35,39)
InChIKeyBMZWJRCKOKXBGT-UHFFFAOYSA-N
XLogP7.22
TPSA74.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.04
LogP ≤ 57.22
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-(4-methoxyphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 3-[2-acetyl-3-[4-(4-methoxyphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one (CID 155547239) is 3-[2-acetyl-3-[4-(4-methoxyphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[2-acetyl-3-[4-(4-methoxyphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 3-[2-acetyl-3-[4-(4-methoxyphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one is COc1ccc(-c2ccc(C3CC(c4c(-c5ccccc5)c5cc(Cl)ccc5[nH]c4=O)=NN3C(C)=O)cc2)cc1.
What is the InChIKey of 3-[2-acetyl-3-[4-(4-methoxyphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The InChIKey is BMZWJRCKOKXBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClN3O3/c1-20(38)37-30(23-10-8-21(9-11-23)22-12-15-26(40-2)16-13-22)19-29(36-37)32-31(24-6-4-3-5-7-24)27-18-25(34)14-17-28(27)35-33(32)39/h3-18,30H,19H2,1-2H3,(H,35,39).
What are the key properties of 3-[2-acetyl-3-[4-(4-methoxyphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one?
3-[2-acetyl-3-[4-(4-methoxyphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one has a molecular weight of 548.04 g/mol, XLogP of 7.22, 5 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-(4-methoxyphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 155547239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).