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Home > Nitro Compounds > 381214-35-3
381214-35-3 | 3-[3-(3-nitrophenyl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid
CAS No: 381214-35-3 Catalog No: AG019GQI MDL No:MFCD02725464
Product Description
Catalog Number:
AG019GQI
Chemical Name:
3-[3-(3-nitrophenyl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid
CAS Number:
381214-35-3
Molecular Formula:
C18H13N3O4
Molecular Weight:
335.3135
MDL Number:
MFCD02725464
IUPAC Name:
3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
InChI:
InChI=1S/C18H13N3O4/c22-17(23)10-9-14-12-20(15-6-2-1-3-7-15)19-18(14)13-5-4-8-16(11-13)21(24)25/h1-12H,(H,22,23)
InChI Key:
SXEMOKJMUGXOSV-UHFFFAOYSA-N
SMILES:
OC(=O)C=Cc1cn(nc1c1cccc(c1)[N+](=O)[O-])c1ccccc1
Properties
Complexity:
513
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
335.091g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
335.319g/mol
Monoisotopic Mass:
335.091g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.3
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