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

C34H26BrN3O3 — CID 4029056

IUPAC6-bromo-3-[2-(4-methoxybenzoyl)-3-(2-phenylethenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccc(C(=O)N2N=C(c3c(-c4ccccc4)c4cc(Br)ccc4[nH]c3=O)CC2C=Cc2ccccc2)cc1
InChIInChI=1S/C34H26BrN3O3/c1-41-27-17-13-24(14-18-27)34(40)38-26(16-12-22-8-4-2-5-9-22)21-30(37-38)32-31(23-10-6-3-7-11-23)28-20-25(35)15-19-29(28)36-33(32)39/h2-20,26H,21H2,1H3,(H,36,39)
InChIKeyWRQXIOVQHCSCLB-UHFFFAOYSA-N
MW604.50 g/mol
LogP7.30
Rot. Bonds6

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

6-bromo-3-[2-(4-methoxybenzoyl)-3-(2-phenylethenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (PubChem CID 4029056) has the molecular formula C34H26BrN3O3 and a molecular weight of 604.50 g/mol. Its IUPAC name is 6-bromo-3-[2-(4-methoxybenzoyl)-3-(2-phenylethenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-bromo-3-[2-(4-methoxybenzoyl)-3-(2-phenylethenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
PubChem CID4029056
Molecular FormulaC34H26BrN3O3
Molecular Weight604.50 g/mol
Exact Mass603.12
IUPAC Name6-bromo-3-[2-(4-methoxybenzoyl)-3-(2-phenylethenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccc(C(=O)N2N=C(c3c(-c4ccccc4)c4cc(Br)ccc4[nH]c3=O)CC2C=Cc2ccccc2)cc1
InChIInChI=1S/C34H26BrN3O3/c1-41-27-17-13-24(14-18-27)34(40)38-26(16-12-22-8-4-2-5-9-22)21-30(37-38)32-31(23-10-6-3-7-11-23)28-20-25(35)15-19-29(28)36-33(32)39/h2-20,26H,21H2,1H3,(H,36,39)
InChIKeyWRQXIOVQHCSCLB-UHFFFAOYSA-N
XLogP7.30
TPSA74.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.50
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-3-[(3R)-2-(4-fluorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 137083554
6-bromo-3-[(3S)-3-(4-methoxyphenyl)-2-[(Z)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136690071
3-[(3R)-2-acetyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one
CID 136747863
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-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one
CID 137084948
6-bromo-4-phenyl-3-[3-phenyl-2-(pyridine-3-carbonyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
CID 3093871
6-bromo-3-[(3S)-2-(2-bromobenzoyl)-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136690081
6-bromo-3-[3-(4-bromophenyl)-2-[2-(4-methylpiperazin-1-yl)acetyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 4312581
3-[(3R)-2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-(3-chlorophenyl)-1H-quinolin-2-one
CID 136718608
6-bromo-3-[(3S)-3-(4-bromophenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135627138
4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3131545
6-chloro-3-[(3R)-3-(4-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136691265

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[2-(4-methoxybenzoyl)-3-(2-phenylethenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 6-bromo-3-[2-(4-methoxybenzoyl)-3-(2-phenylethenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (CID 4029056) is 6-bromo-3-[2-(4-methoxybenzoyl)-3-(2-phenylethenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-bromo-3-[2-(4-methoxybenzoyl)-3-(2-phenylethenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-bromo-3-[2-(4-methoxybenzoyl)-3-(2-phenylethenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is COc1ccc(C(=O)N2N=C(c3c(-c4ccccc4)c4cc(Br)ccc4[nH]c3=O)CC2C=Cc2ccccc2)cc1.
What is the InChIKey of 6-bromo-3-[2-(4-methoxybenzoyl)-3-(2-phenylethenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is WRQXIOVQHCSCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26BrN3O3/c1-41-27-17-13-24(14-18-27)34(40)38-26(16-12-22-8-4-2-5-9-22)21-30(37-38)32-31(23-10-6-3-7-11-23)28-20-25(35)15-19-29(28)36-33(32)39/h2-20,26H,21H2,1H3,(H,36,39).
What are the key properties of 6-bromo-3-[2-(4-methoxybenzoyl)-3-(2-phenylethenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
6-bromo-3-[2-(4-methoxybenzoyl)-3-(2-phenylethenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 604.50 g/mol, XLogP of 7.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-(4-methoxybenzoyl)-3-(2-phenylethenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 4029056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).