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1253792-38-9 | 1H-Pyrazole-1-carboxylic acid, 3-nitro-, 1,1-dimethylethyl ester
CAS No: 1253792-38-9 Catalog No: AG000NLO MDL No:MFCD19443336
Product Description
Catalog Number:
AG000NLO
Chemical Name:
1H-Pyrazole-1-carboxylic acid, 3-nitro-, 1,1-dimethylethyl ester
CAS Number:
1253792-38-9
Molecular Formula:
C8H11N3O4
Molecular Weight:
213.1906
MDL Number:
MFCD19443336
IUPAC Name:
tert-butyl 3-nitropyrazole-1-carboxylate
InChI:
InChI=1S/C8H11N3O4/c1-8(2,3)15-7(12)10-5-4-6(9-10)11(13)14/h4-5H,1-3H3
InChI Key:
AGZUFOMLMOFXKJ-UHFFFAOYSA-N
SMILES:
O=C(n1ccc(n1)[N+](=O)[O-])OC(C)(C)C
Properties
Complexity:
268
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
213.075g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
213.193g/mol
Monoisotopic Mass:
213.075g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
89.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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