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101476-79-3 | 1H-Pyrazole-4-carbonitrile, 3-amino-5-[(4-methylphenyl)amino]-
CAS No: 101476-79-3 Catalog No: AG0004KY MDL No:
Product Description
Catalog Number:
AG0004KY
Chemical Name:
1H-Pyrazole-4-carbonitrile, 3-amino-5-[(4-methylphenyl)amino]-
CAS Number:
101476-79-3
Molecular Formula:
C11H11N5
Molecular Weight:
213.2385
IUPAC Name:
5-amino-3-(4-methylanilino)-1H-pyrazole-4-carbonitrile
InChI:
InChI=1S/C11H11N5/c1-7-2-4-8(5-3-7)14-11-9(6-12)10(13)15-16-11/h2-5H,1H3,(H4,13,14,15,16)
InChI Key:
JJGWNHBKSXAQLV-UHFFFAOYSA-N
SMILES:
N#Cc1c([nH]nc1N)Nc1ccc(cc1)C
Properties
Complexity:
275
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
213.101g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
213.244g/mol
Monoisotopic Mass:
213.101g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
90.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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