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824397-72-0 | 1H-Pyrazole-4-carbonitrile, 3-amino-5-[(4-ethylphenyl)amino]-
CAS No: 824397-72-0 Catalog No: AG0051KR MDL No:
Product Description
Catalog Number:
AG0051KR
Chemical Name:
1H-Pyrazole-4-carbonitrile, 3-amino-5-[(4-ethylphenyl)amino]-
CAS Number:
824397-72-0
Molecular Formula:
C12H13N5
Molecular Weight:
227.2651
IUPAC Name:
5-amino-3-(4-ethylanilino)-1H-pyrazole-4-carbonitrile
InChI:
InChI=1S/C12H13N5/c1-2-8-3-5-9(6-4-8)15-12-10(7-13)11(14)16-17-12/h3-6H,2H2,1H3,(H4,14,15,16,17)
InChI Key:
PXGJIKLRIUXXRJ-UHFFFAOYSA-N
SMILES:
CCc1ccc(cc1)Nc1[nH]nc(c1C#N)N
Properties
Complexity:
289
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.117g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
227.271g/mol
Monoisotopic Mass:
227.117g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
90.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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