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1628678-04-5 | 1H-Pyrazole-3-carboxylic acid, 4-nitro-1-(tetrahydro-2H-pyran-4-yl)-
CAS No: 1628678-04-5 Catalog No: AG001THI MDL No:
Product Description
Catalog Number:
AG001THI
Chemical Name:
1H-Pyrazole-3-carboxylic acid, 4-nitro-1-(tetrahydro-2H-pyran-4-yl)-
CAS Number:
1628678-04-5
Molecular Formula:
C9H11N3O5
Molecular Weight:
241.2007
IUPAC Name:
4-nitro-1-(oxan-4-yl)pyrazole-3-carboxylic acid
InChI:
InChI=1S/C9H11N3O5/c13-9(14)8-7(12(15)16)5-11(10-8)6-1-3-17-4-2-6/h5-6H,1-4H2,(H,13,14)
InChI Key:
NCIATRUDZRXMSI-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cn(nc1C(=O)O)C1CCOCC1
Properties
Complexity:
312
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
241.07g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
241.203g/mol
Monoisotopic Mass:
241.07g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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