6-bromo-3-[3-(4-bromophenyl)-2-(4-methoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4a,8a-dihydro-1H-quinolin-2-one

C32H25Br2N3O3 — CID 3976128

IUPAC6-bromo-3-[3-(4-bromophenyl)-2-(4-methoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4a,8a-dihydro-1H-quinolin-2-one
SMILESCOc1ccc(C(=O)N2N=C(C3=C(c4ccccc4)C4C=C(Br)C=CC4NC3=O)CC2c2ccc(Br)cc2)cc1
InChIInChI=1S/C32H25Br2N3O3/c1-40-24-14-9-21(10-15-24)32(39)37-28(19-7-11-22(33)12-8-19)18-27(36-37)30-29(20-5-3-2-4-6-20)25-17-23(34)13-16-26(25)35-31(30)38/h2-17,25-26,28H,18H2,1H3,(H,35,38)
InChIKeyIHEGYCGUFQFUKM-UHFFFAOYSA-N
MW659.38 g/mol
LogP6.82
Rot. Bonds5

About 6-bromo-3-[3-(4-bromophenyl)-2-(4-methoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4a,8a-dihydro-1H-quinolin-2-one

6-bromo-3-[3-(4-bromophenyl)-2-(4-methoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4a,8a-dihydro-1H-quinolin-2-one (PubChem CID 3976128) has the molecular formula C32H25Br2N3O3 and a molecular weight of 659.38 g/mol. Its IUPAC name is 6-bromo-3-[3-(4-bromophenyl)-2-(4-methoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4a,8a-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-bromo-3-[3-(4-bromophenyl)-2-(4-methoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4a,8a-dihydro-1H-quinolin-2-one
PubChem CID3976128
Molecular FormulaC32H25Br2N3O3
Molecular Weight659.38 g/mol
Exact Mass657.03
IUPAC Name6-bromo-3-[3-(4-bromophenyl)-2-(4-methoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4a,8a-dihydro-1H-quinolin-2-one
SMILESCOc1ccc(C(=O)N2N=C(C3=C(c4ccccc4)C4C=C(Br)C=CC4NC3=O)CC2c2ccc(Br)cc2)cc1
InChIInChI=1S/C32H25Br2N3O3/c1-40-24-14-9-21(10-15-24)32(39)37-28(19-7-11-22(33)12-8-19)18-27(36-37)30-29(20-5-3-2-4-6-20)25-17-23(34)13-16-26(25)35-31(30)38/h2-17,25-26,28H,18H2,1H3,(H,35,38)
InChIKeyIHEGYCGUFQFUKM-UHFFFAOYSA-N
XLogP6.82
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.38
LogP ≤ 56.82
H-Bond Donors ≤ 51
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
(4-bromophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 7233080
6-bromo-3-[(3R)-2-(4-fluorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 137083554
6-chloro-3-[2-(4-chlorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4aH-quinolin-2-one
CID 156589892
[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
1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone
CID 27101392
[3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromo-3-pyridinyl)methanone
CID 70685963
[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-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 7092205

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[3-(4-bromophenyl)-2-(4-methoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4a,8a-dihydro-1H-quinolin-2-one?
The IUPAC name of 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) is 6-bromo-3-[3-(4-bromophenyl)-2-(4-methoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4a,8a-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-bromo-3-[3-(4-bromophenyl)-2-(4-methoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4a,8a-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-bromo-3-[3-(4-bromophenyl)-2-(4-methoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4a,8a-dihydro-1H-quinolin-2-one is COc1ccc(C(=O)N2N=C(C3=C(c4ccccc4)C4C=C(Br)C=CC4NC3=O)CC2c2ccc(Br)cc2)cc1.
What is the InChIKey of 6-bromo-3-[3-(4-bromophenyl)-2-(4-methoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4a,8a-dihydro-1H-quinolin-2-one?
The InChIKey is IHEGYCGUFQFUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25Br2N3O3/c1-40-24-14-9-21(10-15-24)32(39)37-28(19-7-11-22(33)12-8-19)18-27(36-37)30-29(20-5-3-2-4-6-20)25-17-23(34)13-16-26(25)35-31(30)38/h2-17,25-26,28H,18H2,1H3,(H,35,38).
What are the key properties of 6-bromo-3-[3-(4-bromophenyl)-2-(4-methoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4a,8a-dihydro-1H-quinolin-2-one?
6-bromo-3-[3-(4-bromophenyl)-2-(4-methoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4a,8a-dihydro-1H-quinolin-2-one has a molecular weight of 659.38 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[3-(4-bromophenyl)-2-(4-methoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4a,8a-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 3976128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).