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

C31H20BrClN4O4 — CID 136899916

IUPAC6-bromo-3-[(3S)-2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESO=C(c1ccccc1Cl)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C31H20BrClN4O4/c32-20-13-14-25-23(16-20)28(18-7-2-1-3-8-18)29(30(38)34-25)26-17-27(19-9-6-10-21(15-19)37(40)41)36(35-26)31(39)22-11-4-5-12-24(22)33/h1-16,27H,17H2,(H,34,38)/t27-/m0/s1
InChIKeyYYQYWLHJQBGYRV-MHZLTWQESA-N
MW627.88 g/mol
LogP7.51
Rot. Bonds5

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

6-bromo-3-[(3S)-2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (PubChem CID 136899916) has the molecular formula C31H20BrClN4O4 and a molecular weight of 627.88 g/mol. Its IUPAC name is 6-bromo-3-[(3S)-2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-bromo-3-[(3S)-2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
PubChem CID136899916
Molecular FormulaC31H20BrClN4O4
Molecular Weight627.88 g/mol
Exact Mass626.04
IUPAC Name6-bromo-3-[(3S)-2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESO=C(c1ccccc1Cl)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C31H20BrClN4O4/c32-20-13-14-25-23(16-20)28(18-7-2-1-3-8-18)29(30(38)34-25)26-17-27(19-9-6-10-21(15-19)37(40)41)36(35-26)31(39)22-11-4-5-12-24(22)33/h1-16,27H,17H2,(H,34,38)/t27-/m0/s1
InChIKeyYYQYWLHJQBGYRV-MHZLTWQESA-N
XLogP7.51
TPSA108.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.88
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3S)-2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 6-bromo-3-[(3S)-2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (CID 136899916) is 6-bromo-3-[(3S)-2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-bromo-3-[(3S)-2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-bromo-3-[(3S)-2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is O=C(c1ccccc1Cl)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 6-bromo-3-[(3S)-2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is YYQYWLHJQBGYRV-MHZLTWQESA-N. The full InChI is InChI=1S/C31H20BrClN4O4/c32-20-13-14-25-23(16-20)28(18-7-2-1-3-8-18)29(30(38)34-25)26-17-27(19-9-6-10-21(15-19)37(40)41)36(35-26)31(39)22-11-4-5-12-24(22)33/h1-16,27H,17H2,(H,34,38)/t27-/m0/s1.
What are the key properties of 6-bromo-3-[(3S)-2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
6-bromo-3-[(3S)-2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 627.88 g/mol, XLogP of 7.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3S)-2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 136899916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).