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Home Carboxys 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid

1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid

CAS No.:
956411-60-2
Catalog Number:
AG019XTC
Molecular Formula:
C15H15N3O2
Molecular Weight:
269.2985
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Product Description
Catalog Number:
AG019XTC
Chemical Name:
1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid
CAS Number:
956411-60-2
Molecular Formula:
C15H15N3O2
Molecular Weight:
269.2985
MDL Number:
MFCD06359994
IUPAC Name:
1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)pyrazole-4-carboxylic acid
InChI:
InChI=1S/C15H15N3O2/c1-10-4-5-12(8-11(10)2)14-13(15(19)20)9-18(17-14)7-3-6-16/h4-5,8-9H,3,7H2,1-2H3,(H,19,20)
InChI Key:
KROXHSATNMOIDD-UHFFFAOYSA-N
SMILES:
N#CCCn1cc(c(n1)c1ccc(c(c1)C)C)C(=O)O
Properties
Complexity:
403  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
269.116g/mol
Formal Charge:
0
Heavy Atom Count:
20  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
269.304g/mol
Monoisotopic Mass:
269.116g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
78.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Properties