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1001500-02-2 | 2-(3,5-DIMETHYL-4-NITRO-PYRAZOL-1-YLMETHYL)-BENZOIC ACID HYDRAZIDE
CAS No: 1001500-02-2 Catalog No: AG01ANUG MDL No:MFCD04969170
Product Description
Catalog Number:
AG01ANUG
Chemical Name:
2-(3,5-DIMETHYL-4-NITRO-PYRAZOL-1-YLMETHYL)-BENZOIC ACID HYDRAZIDE
CAS Number:
1001500-02-2
Molecular Formula:
C13H15N5O3
Molecular Weight:
289.2899
MDL Number:
MFCD04969170
IUPAC Name:
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
InChI:
InChI=1S/C13H15N5O3/c1-8-12(18(20)21)9(2)17(16-8)7-10-5-3-4-6-11(10)13(19)15-14/h3-6H,7,14H2,1-2H3,(H,15,19)
InChI Key:
VGEBHXLPQDDNTN-UHFFFAOYSA-N
SMILES:
NNC(=O)c1ccccc1Cn1nc(c(c1C)[N+](=O)[O-])C
Properties
Complexity:
400
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
289.117g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
289.295g/mol
Monoisotopic Mass:
289.117g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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