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132508-02-2 | Phosphonic acid, P,P'-(5-benzoyl-2,4-dihydro-3H-pyrazol-3-ylidene)bis-, P,P,P',P'-tetraethyl ester
CAS No: 132508-02-2 Catalog No: AG0010R3 MDL No:
Product Description
Catalog Number:
AG0010R3
Chemical Name:
Phosphonic acid, P,P'-(5-benzoyl-2,4-dihydro-3H-pyrazol-3-ylidene)bis-, P,P,P',P'-tetraethyl ester
CAS Number:
132508-02-2
Molecular Formula:
C18H28N2O7P2
Molecular Weight:
446.3716
IUPAC Name:
[5,5-bis(diethoxyphosphoryl)-1,4-dihydropyrazol-3-yl]-phenylmethanone
InChI:
InChI=1S/C18H28N2O7P2/c1-5-24-28(22,25-6-2)18(29(23,26-7-3)27-8-4)14-16(19-20-18)17(21)15-12-10-9-11-13-15/h9-13,20H,5-8,14H2,1-4H3
InChI Key:
NPLHDPAQRZJWHX-UHFFFAOYSA-N
SMILES:
CCOP(=O)(C1(NN=C(C1)C(=O)c1ccccc1)P(=O)(OCC)OCC)OCC
Properties
Complexity:
642
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
446.137g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
446.377g/mol
Monoisotopic Mass:
446.137g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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