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16034-48-3 | 1H-Pyrazole-1-acetic acid
CAS No: 16034-48-3 Catalog No: AG001RUU MDL No:MFCD00228774
Product Description
Catalog Number:
AG001RUU
Chemical Name:
1H-Pyrazole-1-acetic acid
CAS Number:
16034-48-3
Molecular Formula:
C5H6N2O2
Molecular Weight:
126.1133
MDL Number:
MFCD00228774
IUPAC Name:
2-pyrazol-1-ylacetic acid
InChI:
InChI=1S/C5H6N2O2/c8-5(9)4-7-3-1-2-6-7/h1-3H,4H2,(H,8,9)
InChI Key:
LOSKNFQZTWYZHI-UHFFFAOYSA-N
SMILES:
OC(=O)Cn1cccn1
Properties
Complexity:
116
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
126.043g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
126.115g/mol
Monoisotopic Mass:
126.043g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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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