6-chloro-3-[2-(4-chlorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4aH-quinolin-2-one

C32H23Cl2N3O3 — CID 156589892

IUPAC6-chloro-3-[2-(4-chlorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4aH-quinolin-2-one
SMILESCOc1ccc(C2CC(C3=C(c4ccccc4)C4C=C(Cl)C=CC4=NC3=O)=NN2C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C32H23Cl2N3O3/c1-40-24-14-9-19(10-15-24)28-18-27(36-37(28)32(39)21-7-11-22(33)12-8-21)30-29(20-5-3-2-4-6-20)25-17-23(34)13-16-26(25)35-31(30)38/h2-17,25,28H,18H2,1H3
InChIKeyKLTCKBDLRIWRKM-UHFFFAOYSA-N
MW568.46 g/mol
LogP7.04
Rot. Bonds5

About 6-chloro-3-[2-(4-chlorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4aH-quinolin-2-one

6-chloro-3-[2-(4-chlorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4aH-quinolin-2-one (PubChem CID 156589892) has the molecular formula C32H23Cl2N3O3 and a molecular weight of 568.46 g/mol. Its IUPAC name is 6-chloro-3-[2-(4-chlorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4aH-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[2-(4-chlorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4aH-quinolin-2-one
PubChem CID156589892
Molecular FormulaC32H23Cl2N3O3
Molecular Weight568.46 g/mol
Exact Mass567.11
IUPAC Name6-chloro-3-[2-(4-chlorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4aH-quinolin-2-one
SMILESCOc1ccc(C2CC(C3=C(c4ccccc4)C4C=C(Cl)C=CC4=NC3=O)=NN2C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C32H23Cl2N3O3/c1-40-24-14-9-19(10-15-24)28-18-27(36-37(28)32(39)21-7-11-22(33)12-8-21)30-29(20-5-3-2-4-6-20)25-17-23(34)13-16-26(25)35-31(30)38/h2-17,25,28H,18H2,1H3
InChIKeyKLTCKBDLRIWRKM-UHFFFAOYSA-N
XLogP7.04
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.46
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(4-methoxyphenyl)methanone
CID 71198157
[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3753761
4-[5-(6-methyl-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 156591641
6-bromo-3-[3-(4-bromophenyl)-2-(4-methoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4a,8a-dihydro-1H-quinolin-2-one
CID 3976128
[2-[(3R)-2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate
CID 41064883
(4-bromophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 7233080
[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-[4-[(6-chloro-4-phenylquinazolin-2-yl)amino]phenyl]methanone
CID 46497380
[2-[2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] 4-methoxybenzoate
CID 3847862
[5-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3824617
[2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
CID 3253484
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone
CID 4073138

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-(4-chlorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4aH-quinolin-2-one?
The IUPAC name of 6-chloro-3-[2-(4-chlorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4aH-quinolin-2-one (CID 156589892) is 6-chloro-3-[2-(4-chlorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4aH-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[2-(4-chlorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4aH-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[2-(4-chlorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4aH-quinolin-2-one is COc1ccc(C2CC(C3=C(c4ccccc4)C4C=C(Cl)C=CC4=NC3=O)=NN2C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 6-chloro-3-[2-(4-chlorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4aH-quinolin-2-one?
The InChIKey is KLTCKBDLRIWRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23Cl2N3O3/c1-40-24-14-9-19(10-15-24)28-18-27(36-37(28)32(39)21-7-11-22(33)12-8-21)30-29(20-5-3-2-4-6-20)25-17-23(34)13-16-26(25)35-31(30)38/h2-17,25,28H,18H2,1H3.
What are the key properties of 6-chloro-3-[2-(4-chlorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4aH-quinolin-2-one?
6-chloro-3-[2-(4-chlorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4aH-quinolin-2-one has a molecular weight of 568.46 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-(4-chlorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4aH-quinolin-2-one is sourced from PubChem (CID 156589892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).