sales@angenesci.com
Login | Register
logo
Structures Search
Home Nitriles 2-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]acetonitrile

2-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]acetonitrile

CAS No.:
956986-59-7
Catalog Number:
AG00IJCW
Molecular Formula:
C13H13N3
Molecular Weight:
211.2624
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
Product Description
Catalog Number:
AG00IJCW
Chemical Name:
2-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]acetonitrile
CAS Number:
956986-59-7
Molecular Formula:
C13H13N3
Molecular Weight:
211.2624
MDL Number:
MFCD07329987
IUPAC Name:
2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetonitrile
InChI:
InChI=1S/C13H13N3/c1-10-9-11(2)16(15-10)13-5-3-12(4-6-13)7-8-14/h3-6,9H,7H2,1-2H3
InChI Key:
OKHRZEVOJOUREQ-UHFFFAOYSA-N
SMILES:
N#CCc1ccc(cc1)n1nc(cc1C)C
Properties
Complexity:
272  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
211.111g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
211.268g/mol
Monoisotopic Mass:
211.111g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
41.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Properties