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1015846-04-4 | Benzoic acid, 3-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)-
CAS No: 1015846-04-4 Catalog No: AG0004W3 MDL No:MFCD08691860
Product Description
Catalog Number:
AG0004W3
Chemical Name:
Benzoic acid, 3-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)-
CAS Number:
1015846-04-4
Molecular Formula:
C12H13N3O2
Molecular Weight:
231.2505
MDL Number:
MFCD08691860
IUPAC Name:
3-(4-amino-3,5-dimethylpyrazol-1-yl)benzoic acid
InChI:
InChI=1S/C12H13N3O2/c1-7-11(13)8(2)15(14-7)10-5-3-4-9(6-10)12(16)17/h3-6H,13H2,1-2H3,(H,16,17)
InChI Key:
PJFLKWSUDICIDO-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1)n1nc(c(c1C)N)C
Properties
Complexity:
298
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.101g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
231.255g/mol
Monoisotopic Mass:
231.101g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
81.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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