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1021498-05-4 | 1H-Pyrazole-3-carboxylic acid, 4-nitro-1-(2-phenylethyl)-, methyl ester
CAS No: 1021498-05-4 Catalog No: AG0006QT MDL No:
Product Description
Catalog Number:
AG0006QT
Chemical Name:
1H-Pyrazole-3-carboxylic acid, 4-nitro-1-(2-phenylethyl)-, methyl ester
CAS Number:
1021498-05-4
Molecular Formula:
C13H13N3O4
Molecular Weight:
275.2600
IUPAC Name:
methyl 4-nitro-1-(2-phenylethyl)pyrazole-3-carboxylate
InChI:
InChI=1S/C13H13N3O4/c1-20-13(17)12-11(16(18)19)9-15(14-12)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChI Key:
CJIZHMRAXVRTNJ-UHFFFAOYSA-N
SMILES:
COC(=O)c1nn(cc1[N+](=O)[O-])CCc1ccccc1
Properties
Complexity:
352
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:
0
Isotope Atom Count:
0
Molecular Weight:
275.264g/mol
Monoisotopic Mass:
275.091g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
89.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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