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Home > Nitro Compounds > 477710-16-0
477710-16-0 | (E)-2-(3,5-dimethyl-4-propyl-1H-pyrazol-1-yl)-N-(2-nitrophenyl)-2-oxoethanecarbohydrazonoyl cyanide
CAS No: 477710-16-0 Catalog No: AG00IO11 MDL No:MFCD02102383
Product Description
Catalog Number:
AG00IO11
Chemical Name:
(E)-2-(3,5-dimethyl-4-propyl-1H-pyrazol-1-yl)-N-(2-nitrophenyl)-2-oxoethanecarbohydrazonoyl cyanide
CAS Number:
477710-16-0
Molecular Formula:
C17H18N6O3
Molecular Weight:
354.3632
MDL Number:
MFCD02102383
IUPAC Name:
(1E)-2-(3,5-dimethyl-4-propylpyrazol-1-yl)-N-(2-nitroanilino)-2-oxoethanimidoyl cyanide
InChI:
InChI=1S/C17H18N6O3/c1-4-7-13-11(2)21-22(12(13)3)17(24)15(10-18)20-19-14-8-5-6-9-16(14)23(25)26/h5-6,8-9,19H,4,7H2,1-3H3/b20-15+
InChI Key:
BAUWXBLOCHWLKQ-HMMYKYKNSA-N
SMILES:
CCCc1c(C)nn(c1C)C(=O)/C(=N/Nc1ccccc1[N+](=O)[O-])/C#N
Properties
Complexity:
607
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
354.144g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
354.37g/mol
Monoisotopic Mass:
354.144g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
Literature
| Title | Journal |
|---|---|
| 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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