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Home > Nitro Compounds > 860611-87-6
860611-87-6 | 4-(2-hydroxyethyl)-5-methyl-1-(4-nitrobenzoyl)-2,3-dihydro-1H-pyrazol-3-one
CAS No: 860611-87-6 Catalog No: AG00IN7V MDL No:MFCD04124181
Product Description
Catalog Number:
AG00IN7V
Chemical Name:
4-(2-hydroxyethyl)-5-methyl-1-(4-nitrobenzoyl)-2,3-dihydro-1H-pyrazol-3-one
CAS Number:
860611-87-6
Molecular Formula:
C13H13N3O5
Molecular Weight:
291.2594
MDL Number:
MFCD04124181
IUPAC Name:
4-(2-hydroxyethyl)-3-methyl-2-(4-nitrobenzoyl)-1H-pyrazol-5-one
InChI:
InChI=1S/C13H13N3O5/c1-8-11(6-7-17)12(18)14-15(8)13(19)9-2-4-10(5-3-9)16(20)21/h2-5,17H,6-7H2,1H3,(H,14,18)
InChI Key:
NLHGCQFWICPVCN-UHFFFAOYSA-N
SMILES:
OCCc1c(=O)[nH]n(c1C)C(=O)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
489
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
291.086g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
291.263g/mol
Monoisotopic Mass:
291.086g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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