C 646

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CAS Number

328968-36-1

Synonyms

4-[ (4Z) -4-[[5- (4,5-dimethyl-2-nitrophenyl) furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

Purity

98%

Smiles

CC1=CC(=C(C=C1C)[N+](=O)[O-])C2=CC=C(O2)/C=C\3/C(=NN(C3=O)C4=CC=C(C=C4)C(=O)O)C

Chemical Information

4-(4-((5-(4,5-Dimethyl-2-nitrophenyl)-2-furanyl)methylene)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzoic acid

a potent and specific inhibitor of p300/CBP HAT activity

CAS Number	328968-36-1
PubChem CID	2871948
IUPAC Name	4-[4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
Molecular Formula	C24H19N3O6
Molecular Weight	445.4
XLogP	4.2
Topological Polar Surface Area	129
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	33
Formal Charge	0
Complexity	857

SMILES

CC1=CC(=C(C=C1C)[N+](=O)[O-])C2=CC=C(O2)C=C3C(=NN(C3=O)C4=CC=C(C=C4)C(=O)O)C

InChI

InChI=1S/C24H19N3O6/c1-13-10-20(21(27(31)32)11-14(13)2)22-9-8-18(33-22)12-19-15(3)25-26(23(19)28)17-6-4-16(5-7-17)24(29)30/h4-12H,1-3H3,(H,29,30)

InChIKey

HEKJYZZSCQBJGB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 328968-36-1

CID: 2871948

Formula: C24H19N3O6

MW: 445.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	445.4
XLogP3	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	445.12738533
Monoisotopic Mass	445.12738533
Topological Polar Surface Area	129 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	857
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
303-150	Riboclear (RNA Cleanup)
TBS10485-100	Tribio InVivoMAb Anti-Mouse TIGIT & PD-L1 Bispecific Antibody
TBS10191-1mg	Tetrahydrocannabinol (THC) Monoclonal Antibody
TBI3024-25MG	Ac-Leu-Leu-Nle-CHO (ALLN), Calpain inhibitor
122-101	ExgeneTM Forensic SV mini
TBS10483-100	Tribio InVivoMAb Anti-Mouse PD-L1 & CD28 Bispecific Antibody
TBS10183-1mg	Monoclonal Anti-Thyroid Stimulating Hormone (TSH) Antibody
TBS10340-0.5MG	InVivo Mouse IgG1 Isotype Control Antibody
121-220	Exfection Plasmid EF (Exdotoxin Free, Midi)
TBS10482-100	Tribio InVivoMAb Anti-Mouse PD-L1 & OX40 Bispecific Antibody