6-bromo-3-[(3R)-3-(4-bromophenyl)-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one

C34H27Br2N3O5 — CID 135627134

IUPAC6-bromo-3-[(3R)-3-(4-bromophenyl)-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESCOc1cc(C(=O)N2N=C(c3c(-c4ccccc4)c4cc(Br)ccc4[nH]c3=O)C[C@@H]2c2ccc(Br)cc2)cc(OC)c1OC
InChIInChI=1S/C34H27Br2N3O5/c1-42-28-15-21(16-29(43-2)32(28)44-3)34(41)39-27(19-9-11-22(35)12-10-19)18-26(38-39)31-30(20-7-5-4-6-8-20)24-17-23(36)13-14-25(24)37-33(31)40/h4-17,27H,18H2,1-3H3,(H,37,40)/t27-/m1/s1
InChIKeyLDOUZWXKEVRHIX-HHHXNRCGSA-N
MW717.41 g/mol
LogP7.74
Rot. Bonds7

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

6-bromo-3-[(3R)-3-(4-bromophenyl)-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (PubChem CID 135627134) has the molecular formula C34H27Br2N3O5 and a molecular weight of 717.41 g/mol. Its IUPAC name is 6-bromo-3-[(3R)-3-(4-bromophenyl)-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-bromo-3-[(3R)-3-(4-bromophenyl)-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
PubChem CID135627134
Molecular FormulaC34H27Br2N3O5
Molecular Weight717.41 g/mol
Exact Mass715.03
IUPAC Name6-bromo-3-[(3R)-3-(4-bromophenyl)-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESCOc1cc(C(=O)N2N=C(c3c(-c4ccccc4)c4cc(Br)ccc4[nH]c3=O)C[C@@H]2c2ccc(Br)cc2)cc(OC)c1OC
InChIInChI=1S/C34H27Br2N3O5/c1-42-28-15-21(16-29(43-2)32(28)44-3)34(41)39-27(19-9-11-22(35)12-10-19)18-26(38-39)31-30(20-7-5-4-6-8-20)24-17-23(36)13-14-25(24)37-33(31)40/h4-17,27H,18H2,1-3H3,(H,37,40)/t27-/m1/s1
InChIKeyLDOUZWXKEVRHIX-HHHXNRCGSA-N
XLogP7.74
TPSA93.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.41
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)-2-(2-bromobenzoyl)-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136690081
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)-3-(4-methoxyphenyl)-2-[(Z)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136690071
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
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
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-[3-(4-bromophenyl)-2-(2-morpholin-4-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 3123194
3-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one
CID 137084948
[3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4051947
6-bromo-3-[2-(4-methoxybenzoyl)-3-(2-phenylethenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 4029056
4-[(3S)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-[4-(diethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136752329

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3R)-3-(4-bromophenyl)-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 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) is 6-bromo-3-[(3R)-3-(4-bromophenyl)-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-bromo-3-[(3R)-3-(4-bromophenyl)-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-bromo-3-[(3R)-3-(4-bromophenyl)-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is COc1cc(C(=O)N2N=C(c3c(-c4ccccc4)c4cc(Br)ccc4[nH]c3=O)C[C@@H]2c2ccc(Br)cc2)cc(OC)c1OC.
What is the InChIKey of 6-bromo-3-[(3R)-3-(4-bromophenyl)-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is LDOUZWXKEVRHIX-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H27Br2N3O5/c1-42-28-15-21(16-29(43-2)32(28)44-3)34(41)39-27(19-9-11-22(35)12-10-19)18-26(38-39)31-30(20-7-5-4-6-8-20)24-17-23(36)13-14-25(24)37-33(31)40/h4-17,27H,18H2,1-3H3,(H,37,40)/t27-/m1/s1.
What are the key properties of 6-bromo-3-[(3R)-3-(4-bromophenyl)-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
6-bromo-3-[(3R)-3-(4-bromophenyl)-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 717.41 g/mol, XLogP of 7.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3R)-3-(4-bromophenyl)-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 135627134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).