Name: Name:3-(3-bromophenyl)-1-(2-cyanoethyl)-1H-pyrazole-4-carboxylic acid
Brand: Angene
SKU: AG019XR2
Rating: 90 (10 reviews)

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

CAS No.:

956411-55-5

Catalog Number:

AG019XR2

Molecular Formula:

C13H10BrN3O2

Molecular Weight:

320.1414

Catalog Number:

AG019XR2

Chemical Name:

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

CAS Number:

956411-55-5

Molecular Formula:

C13H10BrN3O2

Molecular Weight:

320.1414

MDL Number:

MFCD06359966

IUPAC Name:

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

InChI:

InChI=1S/C13H10BrN3O2/c14-10-4-1-3-9(7-10)12-11(13(18)19)8-17(16-12)6-2-5-15/h1,3-4,7-8H,2,6H2,(H,18,19)

InChI Key:

XOSCPOXWRVEGCB-UHFFFAOYSA-N

SMILES:

N#CCCn1cc(c(n1)c1cccc(c1)Br)C(=O)O

Complexity:

381

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

318.996g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

320.146g/mol

Monoisotopic Mass:

318.996g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

78.9A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.7