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126778-97-0 | 3H-Pyrazol-3-one, 4,5-diamino-2,4-dihydro-2-phenyl-
CAS No: 126778-97-0 Catalog No: AG000T8N MDL No:
Product Description
Catalog Number:
AG000T8N
Chemical Name:
3H-Pyrazol-3-one, 4,5-diamino-2,4-dihydro-2-phenyl-
CAS Number:
126778-97-0
Molecular Formula:
C9H10N4O
Molecular Weight:
190.2019
IUPAC Name:
4,5-diamino-2-phenyl-4H-pyrazol-3-one
InChI:
InChI=1S/C9H10N4O/c10-7-8(11)12-13(9(7)14)6-4-2-1-3-5-6/h1-5,7H,10H2,(H2,11,12)
InChI Key:
FOIOJNJZLCOEIX-UHFFFAOYSA-N
SMILES:
NC1=NN(C(=O)C1N)c1ccccc1
Properties
Complexity:
270
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
190.085g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
190.206g/mol
Monoisotopic Mass:
190.085g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
84.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4
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