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

C29H18BrCl2N3O3 — CID 136716994

IUPAC6-bromo-3-[(3S)-2-(2,4-dichlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESO=C(c1ccc(Cl)cc1Cl)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@H]1c1ccco1
InChIInChI=1S/C29H18BrCl2N3O3/c30-17-8-11-22-20(13-17)26(16-5-2-1-3-6-16)27(28(36)33-22)23-15-24(25-7-4-12-38-25)35(34-23)29(37)19-10-9-18(31)14-21(19)32/h1-14,24H,15H2,(H,33,36)/t24-/m0/s1
InChIKeyKGUCYBSQQGQQRG-DEOSSOPVSA-N
MW607.29 g/mol
LogP7.85
Rot. Bonds4

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

6-bromo-3-[(3S)-2-(2,4-dichlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (PubChem CID 136716994) has the molecular formula C29H18BrCl2N3O3 and a molecular weight of 607.29 g/mol. Its IUPAC name is 6-bromo-3-[(3S)-2-(2,4-dichlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-bromo-3-[(3S)-2-(2,4-dichlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
PubChem CID136716994
Molecular FormulaC29H18BrCl2N3O3
Molecular Weight607.29 g/mol
Exact Mass604.99
IUPAC Name6-bromo-3-[(3S)-2-(2,4-dichlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESO=C(c1ccc(Cl)cc1Cl)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@H]1c1ccco1
InChIInChI=1S/C29H18BrCl2N3O3/c30-17-8-11-22-20(13-17)26(16-5-2-1-3-6-16)27(28(36)33-22)23-15-24(25-7-4-12-38-25)35(34-23)29(37)19-10-9-18(31)14-21(19)32/h1-14,24H,15H2,(H,33,36)/t24-/m0/s1
InChIKeyKGUCYBSQQGQQRG-DEOSSOPVSA-N
XLogP7.85
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.29
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-bromo-3-[(3S)-2-(2,4-dichlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one
CID 137084948
6-chloro-3-[(3R)-2-(4-fluorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135885675
6-bromo-3-[(3S)-2-(3-fluorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136699171
3-[(3S)-2-(furan-2-carbonyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 135898178
4-[(3S)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136695761
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-[2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 3123195
6-bromo-3-[(3S)-2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136899916
3-[(3R)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one
CID 136718228
3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 136743251
3-[(3S)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135887552
4-[(3S)-5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136902592

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3S)-2-(2,4-dichlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 6-bromo-3-[(3S)-2-(2,4-dichlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (CID 136716994) is 6-bromo-3-[(3S)-2-(2,4-dichlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-bromo-3-[(3S)-2-(2,4-dichlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-bromo-3-[(3S)-2-(2,4-dichlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is O=C(c1ccc(Cl)cc1Cl)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@H]1c1ccco1.
What is the InChIKey of 6-bromo-3-[(3S)-2-(2,4-dichlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is KGUCYBSQQGQQRG-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H18BrCl2N3O3/c30-17-8-11-22-20(13-17)26(16-5-2-1-3-6-16)27(28(36)33-22)23-15-24(25-7-4-12-38-25)35(34-23)29(37)19-10-9-18(31)14-21(19)32/h1-14,24H,15H2,(H,33,36)/t24-/m0/s1.
What are the key properties of 6-bromo-3-[(3S)-2-(2,4-dichlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
6-bromo-3-[(3S)-2-(2,4-dichlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 607.29 g/mol, XLogP of 7.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3S)-2-(2,4-dichlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 136716994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).