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

C31H20Br3N3O2 — CID 136690081

IUPAC6-bromo-3-[(3S)-2-(2-bromobenzoyl)-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESO=C(c1ccccc1Br)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C31H20Br3N3O2/c32-20-12-10-18(11-13-20)27-17-26(36-37(27)31(39)22-8-4-5-9-24(22)34)29-28(19-6-2-1-3-7-19)23-16-21(33)14-15-25(23)35-30(29)38/h1-16,27H,17H2,(H,35,38)/t27-/m0/s1
InChIKeyWVZDJYHCBHRXLQ-MHZLTWQESA-N
MW706.23 g/mol
LogP8.47
Rot. Bonds4

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

6-bromo-3-[(3S)-2-(2-bromobenzoyl)-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (PubChem CID 136690081) has the molecular formula C31H20Br3N3O2 and a molecular weight of 706.23 g/mol. Its IUPAC name is 6-bromo-3-[(3S)-2-(2-bromobenzoyl)-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-bromo-3-[(3S)-2-(2-bromobenzoyl)-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
PubChem CID136690081
Molecular FormulaC31H20Br3N3O2
Molecular Weight706.23 g/mol
Exact Mass702.91
IUPAC Name6-bromo-3-[(3S)-2-(2-bromobenzoyl)-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESO=C(c1ccccc1Br)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C31H20Br3N3O2/c32-20-12-10-18(11-13-20)27-17-26(36-37(27)31(39)22-8-4-5-9-24(22)34)29-28(19-6-2-1-3-7-19)23-16-21(33)14-15-25(23)35-30(29)38/h1-16,27H,17H2,(H,35,38)/t27-/m0/s1
InChIKeyWVZDJYHCBHRXLQ-MHZLTWQESA-N
XLogP8.47
TPSA65.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.23
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
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
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-[3-(4-bromophenyl)-2-(2-morpholin-4-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 3123194
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-[(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-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136899916
6-bromo-3-[2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 3123195
4-[(3S)-3-(4-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136857955
4-[(3R)-3-(4-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136857956
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-3-[(3S)-3-(4-methoxyphenyl)-2-[(Z)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136690071

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3S)-2-(2-bromobenzoyl)-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 6-bromo-3-[(3S)-2-(2-bromobenzoyl)-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (CID 136690081) is 6-bromo-3-[(3S)-2-(2-bromobenzoyl)-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-bromo-3-[(3S)-2-(2-bromobenzoyl)-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-bromo-3-[(3S)-2-(2-bromobenzoyl)-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is O=C(c1ccccc1Br)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of 6-bromo-3-[(3S)-2-(2-bromobenzoyl)-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is WVZDJYHCBHRXLQ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H20Br3N3O2/c32-20-12-10-18(11-13-20)27-17-26(36-37(27)31(39)22-8-4-5-9-24(22)34)29-28(19-6-2-1-3-7-19)23-16-21(33)14-15-25(23)35-30(29)38/h1-16,27H,17H2,(H,35,38)/t27-/m0/s1.
What are the key properties of 6-bromo-3-[(3S)-2-(2-bromobenzoyl)-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
6-bromo-3-[(3S)-2-(2-bromobenzoyl)-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 706.23 g/mol, XLogP of 8.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3S)-2-(2-bromobenzoyl)-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 136690081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).