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179057-34-2 | Benzonitrile, 4-(1H-pyrazol-1-ylmethyl)-
CAS No: 179057-34-2 Catalog No: AG0026QH MDL No:MFCD07687291
Product Description
Catalog Number:
AG0026QH
Chemical Name:
Benzonitrile, 4-(1H-pyrazol-1-ylmethyl)-
CAS Number:
179057-34-2
Molecular Formula:
C11H9N3
Molecular Weight:
183.2093
MDL Number:
MFCD07687291
IUPAC Name:
4-(pyrazol-1-ylmethyl)benzonitrile
InChI:
InChI=1S/C11H9N3/c12-8-10-2-4-11(5-3-10)9-14-7-1-6-13-14/h1-7H,9H2
InChI Key:
FPZADNOIMZEBTC-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)Cn1cccn1
Properties
Complexity:
222
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
183.08g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
183.214g/mol
Monoisotopic Mass:
183.08g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
41.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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