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1855891-52-9 | 1-(1-ethyl-4-nitro-1H-pyrazol-3-yl)-1H-pyrazole-3-carboxylic acid
CAS No: 1855891-52-9 Catalog No: AG01FJ52 MDL No:
Product Description
Catalog Number:
AG01FJ52
Chemical Name:
1-(1-ethyl-4-nitro-1H-pyrazol-3-yl)-1H-pyrazole-3-carboxylic acid
CAS Number:
1855891-52-9
Molecular Formula:
C9H9N5O4
Molecular Weight:
251.1989
IUPAC Name:
1-(1-ethyl-4-nitropyrazol-3-yl)pyrazole-3-carboxylic acid
InChI:
InChI=1S/C9H9N5O4/c1-2-12-5-7(14(17)18)8(11-12)13-4-3-6(10-13)9(15)16/h3-5H,2H2,1H3,(H,15,16)
InChI Key:
QTCVGJDRQZCHFP-UHFFFAOYSA-N
SMILES:
CCn1nc(c(c1)[N+](=O)[O-])n1ccc(n1)C(=O)O
Properties
Complexity:
346
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.065g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
251.202g/mol
Monoisotopic Mass:
251.065g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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