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1855889-87-0 | 4-(3-ethoxy-4-nitro-1H-pyrazol-1-yl)butanoic acid
CAS No: 1855889-87-0 Catalog No: AG01FJ55 MDL No:
Product Description
Catalog Number:
AG01FJ55
Chemical Name:
4-(3-ethoxy-4-nitro-1H-pyrazol-1-yl)butanoic acid
CAS Number:
1855889-87-0
Molecular Formula:
C9H13N3O5
Molecular Weight:
243.2166
IUPAC Name:
4-(3-ethoxy-4-nitropyrazol-1-yl)butanoic acid
InChI:
InChI=1S/C9H13N3O5/c1-2-17-9-7(12(15)16)6-11(10-9)5-3-4-8(13)14/h6H,2-5H2,1H3,(H,13,14)
InChI Key:
VAYJJGBSDSHTOU-UHFFFAOYSA-N
SMILES:
CCOc1nn(cc1[N+](=O)[O-])CCCC(=O)O
Properties
Complexity:
280
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243.086g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
243.219g/mol
Monoisotopic Mass:
243.086g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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