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Home > Nitro Compounds > 400752-43-4
400752-43-4 | 4-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid
CAS No: 400752-43-4 Catalog No: AG00JEAO MDL No:MFCD00852420
Product Description
Catalog Number:
AG00JEAO
Chemical Name:
4-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid
CAS Number:
400752-43-4
Molecular Formula:
C13H13N3O4
Molecular Weight:
275.2600
MDL Number:
MFCD00852420
IUPAC Name:
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoic acid
InChI:
InChI=1S/C13H13N3O4/c1-8-12(16(19)20)9(2)15(14-8)7-10-3-5-11(6-4-10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChI Key:
YXAVYFPLSDBRDI-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1c(C)nn(c1C)Cc1ccc(cc1)C(=O)O
Properties
Complexity:
376
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
275.091g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
275.264g/mol
Monoisotopic Mass:
275.091g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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