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DQP-1105 100mg

CAT: 0628-A22610-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A22610-100Size:100 mg
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CAS Number
380560-89-4

Chemical Information

4-(5-(4-bromophenyl)-3-(6-methyl-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)-4,5-dihydro-1H-pyrazol-1-yl)-4-oxobutanoic acid

structure in first source

CAS Number380560-89-4
PubChem CID4235339
IUPAC Name4-[3-(4-bromophenyl)-5-(6-methyl-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
Molecular FormulaC29H24BrN3O4
Molecular Weight558.4
XLogP4
Topological Polar Surface Area99.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count37
Formal Charge0
Complexity964
SMILES
CC1=CC2=C(C=C1)NC(=O)C(=C2C3=CC=CC=C3)C4=NN(C(C4)C5=CC=C(C=C5)Br)C(=O)CCC(=O)O
InChI
InChI=1S/C29H24BrN3O4/c1-17-7-12-22-21(15-17)27(19-5-3-2-4-6-19)28(29(37)31-22)23-16-24(18-8-10-20(30)11-9-18)33(32-23)25(34)13-14-26(35)36/h2-12,15,24H,13-14,16H2,1H3,(H,31,37)(H,35,36)
InChIKey
MVYNQMRZRULRIE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(5-(4-bromophenyl)-3-(6-methyl-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)-4,5-dihydro-1H-pyrazol-1-yl)-4-oxobutanoic acid
CAS: 380560-89-4
CID: 4235339
Formula: C29H24BrN3O4
MW: 558.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight558.4
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass557.09502
Monoisotopic Mass557.09502
Topological Polar Surface Area99.1 Ų
Heavy Atom Count37
Formal Charge0
Complexity964
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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