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304661-57-2 | Benzoic acid, 2-[[(4,5-dihydro-1-phenyl-1H-pyrazol-3-yl)amino]carbonyl]-
CAS No: 304661-57-2 Catalog No: AG00307B MDL No:MFCD01131669
Product Description
Catalog Number:
AG00307B
Chemical Name:
Benzoic acid, 2-[[(4,5-dihydro-1-phenyl-1H-pyrazol-3-yl)amino]carbonyl]-
CAS Number:
304661-57-2
Molecular Formula:
C17H15N3O3
Molecular Weight:
309.3193
MDL Number:
MFCD01131669
IUPAC Name:
2-[(2-phenyl-3,4-dihydropyrazol-5-yl)carbamoyl]benzoic acid
InChI:
InChI=1S/C17H15N3O3/c21-16(13-8-4-5-9-14(13)17(22)23)18-15-10-11-20(19-15)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,22,23)(H,18,19,21)
InChI Key:
OBTVALCREXQEBN-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1C(=O)O)NC1=NN(CC1)c1ccccc1
Properties
Complexity:
486
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
309.111g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
309.325g/mol
Monoisotopic Mass:
309.111g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
82A^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 |
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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