[5-(6-bromo-2-methyl-4-phenylquinolin-3-yl)-3-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3,5-dimethoxyphenyl)methanone

C34H27Br2N3O3 — CID 4220638

IUPAC[5-(6-bromo-2-methyl-4-phenylquinolin-3-yl)-3-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2N=C(c3c(C)nc4ccc(Br)cc4c3-c3ccccc3)CC2c2ccc(Br)cc2)c1
InChIInChI=1S/C34H27Br2N3O3/c1-20-32(33(22-7-5-4-6-8-22)28-17-25(36)13-14-29(28)37-20)30-19-31(21-9-11-24(35)12-10-21)39(38-30)34(40)23-15-26(41-2)18-27(16-23)42-3/h4-18,31H,19H2,1-3H3
InChIKeyVUBAKQXNHYKILX-UHFFFAOYSA-N
MW685.42 g/mol
LogP8.74
Rot. Bonds6

About [5-(6-bromo-2-methyl-4-phenylquinolin-3-yl)-3-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3,5-dimethoxyphenyl)methanone

[5-(6-bromo-2-methyl-4-phenylquinolin-3-yl)-3-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3,5-dimethoxyphenyl)methanone (PubChem CID 4220638) has the molecular formula C34H27Br2N3O3 and a molecular weight of 685.42 g/mol. Its IUPAC name is [5-(6-bromo-2-methyl-4-phenylquinolin-3-yl)-3-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[5-(6-bromo-2-methyl-4-phenylquinolin-3-yl)-3-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3,5-dimethoxyphenyl)methanone
PubChem CID4220638
Molecular FormulaC34H27Br2N3O3
Molecular Weight685.42 g/mol
Exact Mass683.04
IUPAC Name[5-(6-bromo-2-methyl-4-phenylquinolin-3-yl)-3-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2N=C(c3c(C)nc4ccc(Br)cc4c3-c3ccccc3)CC2c2ccc(Br)cc2)c1
InChIInChI=1S/C34H27Br2N3O3/c1-20-32(33(22-7-5-4-6-8-22)28-17-25(36)13-14-29(28)37-20)30-19-31(21-9-11-24(35)12-10-21)39(38-30)34(40)23-15-26(41-2)18-27(16-23)42-3/h4-18,31H,19H2,1-3H3
InChIKeyVUBAKQXNHYKILX-UHFFFAOYSA-N
XLogP8.74
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.42
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(4-methoxyphenyl)methanone
CID 71198157
[5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3102931
6-bromo-3-[(3R)-2-(4-fluorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 137083554
(4-bromophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 7233080
4-[5-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 85033468
6-bromo-3-[(3R)-3-(4-bromophenyl)-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135627134
(3-bromophenyl)-[5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 119053300
[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3753761
[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3098588
[3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4051947
[3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromo-3-pyridinyl)methanone
CID 70685963
1-[(3S)-3-(4-methylphenyl)-5-(2-methyl-4-phenylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 52509545

Frequently Asked Questions

What is the IUPAC name of [5-(6-bromo-2-methyl-4-phenylquinolin-3-yl)-3-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3,5-dimethoxyphenyl)methanone?
The IUPAC name of [5-(6-bromo-2-methyl-4-phenylquinolin-3-yl)-3-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3,5-dimethoxyphenyl)methanone (CID 4220638) is [5-(6-bromo-2-methyl-4-phenylquinolin-3-yl)-3-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for [5-(6-bromo-2-methyl-4-phenylquinolin-3-yl)-3-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3,5-dimethoxyphenyl)methanone?
The canonical SMILES for [5-(6-bromo-2-methyl-4-phenylquinolin-3-yl)-3-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3,5-dimethoxyphenyl)methanone is COc1cc(OC)cc(C(=O)N2N=C(c3c(C)nc4ccc(Br)cc4c3-c3ccccc3)CC2c2ccc(Br)cc2)c1.
What is the InChIKey of [5-(6-bromo-2-methyl-4-phenylquinolin-3-yl)-3-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3,5-dimethoxyphenyl)methanone?
The InChIKey is VUBAKQXNHYKILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27Br2N3O3/c1-20-32(33(22-7-5-4-6-8-22)28-17-25(36)13-14-29(28)37-20)30-19-31(21-9-11-24(35)12-10-21)39(38-30)34(40)23-15-26(41-2)18-27(16-23)42-3/h4-18,31H,19H2,1-3H3.
What are the key properties of [5-(6-bromo-2-methyl-4-phenylquinolin-3-yl)-3-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3,5-dimethoxyphenyl)methanone?
[5-(6-bromo-2-methyl-4-phenylquinolin-3-yl)-3-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3,5-dimethoxyphenyl)methanone has a molecular weight of 685.42 g/mol, XLogP of 8.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-bromo-2-methyl-4-phenylquinolin-3-yl)-3-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 4220638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).