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Home > Nitro Compounds > 418804-55-4
418804-55-4 | 1-(4-nitrophenyl)-3-propyl-1H-pyrazol-5-ol
CAS No: 418804-55-4 Catalog No: AG00J85K MDL No:MFCD01563158
Product Description
Catalog Number:
AG00J85K
Chemical Name:
1-(4-nitrophenyl)-3-propyl-1H-pyrazol-5-ol
CAS Number:
418804-55-4
Molecular Formula:
C12H13N3O3
Molecular Weight:
247.2499
MDL Number:
MFCD01563158
IUPAC Name:
2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one
InChI:
InChI=1S/C12H13N3O3/c1-2-3-9-8-12(16)14(13-9)10-4-6-11(7-5-10)15(17)18/h4-8,13H,2-3H2,1H3
InChI Key:
HFWIFCRKZAIWEZ-UHFFFAOYSA-N
SMILES:
CCCc1nn(c(c1)O)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
367
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.096g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
247.254g/mol
Monoisotopic Mass:
247.096g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
78.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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