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139756-17-5 | 1H-Pyrazole-5-carboxylic acid, 1-ethyl-4-nitro-3-propyl-
CAS No: 139756-17-5 Catalog No: AG001BNU MDL No:
Product Description
Catalog Number:
AG001BNU
Chemical Name:
1H-Pyrazole-5-carboxylic acid, 1-ethyl-4-nitro-3-propyl-
CAS Number:
139756-17-5
Molecular Formula:
C9H13N3O4
Molecular Weight:
227.2172
IUPAC Name:
2-ethyl-4-nitro-5-propylpyrazole-3-carboxylic acid
InChI:
InChI=1S/C9H13N3O4/c1-3-5-6-7(12(15)16)8(9(13)14)11(4-2)10-6/h3-5H2,1-2H3,(H,13,14)
InChI Key:
HKDQYTGOBJQNDQ-UHFFFAOYSA-N
SMILES:
CCCc1nn(c(c1[N+](=O)[O-])C(=O)O)CC
Properties
Complexity:
278
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.091g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
227.22g/mol
Monoisotopic Mass:
227.091g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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