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1134-50-5 | 1H-Pyrazole-4-carboxylic acid, 1-phenyl-
CAS No: 1134-50-5 Catalog No: AG0008FZ MDL No:MFCD00514518
Product Description
Catalog Number:
AG0008FZ
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 1-phenyl-
CAS Number:
1134-50-5
Molecular Formula:
C10H8N2O2
Molecular Weight:
188.1827
MDL Number:
MFCD00514518
IUPAC Name:
1-phenylpyrazole-4-carboxylic acid
InChI:
InChI=1S/C10H8N2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,(H,13,14)
InChI Key:
ZROILLPDIUNLSE-UHFFFAOYSA-N
SMILES:
OC(=O)c1cnn(c1)c1ccccc1
Properties
Complexity:
214
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
188.059g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
188.186g/mol
Monoisotopic Mass:
188.059g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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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