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887408-81-3 | 1H-Pyrazole-1-aceticacid, 3-nitro-
CAS No: 887408-81-3 Catalog No: AG004CS4 MDL No:MFCD01622829
Product Description
Catalog Number:
AG004CS4
Chemical Name:
1H-Pyrazole-1-aceticacid, 3-nitro-
CAS Number:
887408-81-3
Molecular Formula:
C5H5N3O4
Molecular Weight:
171.1109
MDL Number:
MFCD01622829
IUPAC Name:
2-(3-nitropyrazol-1-yl)acetic acid
InChI:
InChI=1S/C5H5N3O4/c9-5(10)3-7-2-1-4(6-7)8(11)12/h1-2H,3H2,(H,9,10)
InChI Key:
CHUMLUJOYBGBEX-UHFFFAOYSA-N
SMILES:
OC(=O)Cn1ccc(n1)[N+](=O)[O-]
Properties
Complexity:
201
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
171.028g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
171.112g/mol
Monoisotopic Mass:
171.028g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1
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