Name: Name:1-(2-cyanoethyl)-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid
Brand: Angene
SKU: AG019XTA
Rating: 90 (10 reviews)

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

CAS No.:

956984-51-3

Catalog Number:

AG019XTA

Molecular Formula:

C13H10N4O4

Molecular Weight:

286.2429

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Product Description

Catalog Number:

AG019XTA

Chemical Name:

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

CAS Number:

956984-51-3

Molecular Formula:

C13H10N4O4

Molecular Weight:

286.2429

MDL Number:

MFCD06359991

IUPAC Name:

1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazole-4-carboxylic acid

InChI:

InChI=1S/C13H10N4O4/c14-5-2-6-16-8-11(13(18)19)12(15-16)9-3-1-4-10(7-9)17(20)21/h1,3-4,7-8H,2,6H2,(H,18,19)

InChI Key:

DVFKYKURBULWSZ-UHFFFAOYSA-N

SMILES:

N#CCCn1cc(c(n1)c1cccc(c1)[N+](=O)[O-])C(=O)O

Properties

Complexity:

455

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

286.07g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

286.247g/mol

Monoisotopic Mass:

286.07g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

125A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.9

Literature

Title	Journal
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