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Home Other Building Blocks Benzoic acid, 4-(1H-pyrazol-1-ylmethyl)-

Benzoic acid, 4-(1H-pyrazol-1-ylmethyl)-

CAS No.:
160388-53-4
Catalog Number:
AG001RVW
Molecular Formula:
C11H10N2O2
Molecular Weight:
202.2093
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Product Description
Catalog Number:
AG001RVW
Chemical Name:
Benzoic acid, 4-(1H-pyrazol-1-ylmethyl)-
CAS Number:
160388-53-4
Molecular Formula:
C11H10N2O2
Molecular Weight:
202.2093
MDL Number:
MFCD07186451
IUPAC Name:
4-(pyrazol-1-ylmethyl)benzoic acid
InChI:
InChI=1S/C11H10N2O2/c14-11(15)10-4-2-9(3-5-10)8-13-7-1-6-12-13/h1-7H,8H2,(H,14,15)
InChI Key:
ZHQQRHUITAFMTC-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)Cn1cccn1
Properties
Complexity:
225  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
202.074g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
202.213g/mol
Monoisotopic Mass:
202.074g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
A structure-permeability study of small drug-like molecules. Bioorganic & medicinal chemistry letters 20030224
Properties