3,5-Dimethyl-1-Cyanoacetyl Pyrazole manufacturers and suppliers on PharmaCompass

3,5-Dimethyl-1-Cyanoacetyl Pyrazole

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Also known as:

Molecular Formula

C₃₈H₄₃Fe₂NO₉Os₃

Molecular Weight

1340.1 g/mol

InChI Key

MSBPSIICDKZCNO-UHFFFAOYSA-N

1 2D Structure

3,5-Dimethyl-1-Cyanoacetyl Pyrazole

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

cyclopenta-1,3-diene;5-(3-cyclopenta-2,4-dien-1-ylbut-2-enyl)cyclopenta-1,3-diene;formaldehyde;iron(2+);osmium;osmium(2+);3H-pyridin-3-ide

2.1.2 InChI

InChI=1S/C14H11.C5H4N.2C5H5.9CH2O.2Fe.3Os/c1-12(14-8-4-5-9-14)10-11-13-6-2-3-7-13;1-2-4-6-5-3-1;2*1-2-4-5-3-1;9*1-2;;;;;/h2-9,11H,1H2;1-2,4-5H;2*1-5H;9*1H2;;;;;/q-3;3*-1;;;;;;;;;;2*+2;;;+2

2.1.3 InChI Key

MSBPSIICDKZCNO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

[CH2-]C(=[C-][CH+][C-]1C=CC=C1)[C-]2C=CC=C2.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.[CH-]1C=CC=C1.[CH-]1C=CC=C1.C1=C[C-]=CN=C1.[Fe+2].[Fe+2].[Os].[Os].[Os+2]

2.1.5 Isomeric SMILES

[CH2-]C(=[C-][CH+][C-]1C=CC=C1)[C-]2C=CC=C2.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.[CH-]1C=CC=C1.[CH-]1C=CC=C1.C1=C[C-]=CN=C1.[Fe+2].[Fe+2].[Os].[Os].[Os+2]

2.2 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₃₈H₄₃Fe₂NO₉Os₃
Molecular Weight	1340.1 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	3
Exact Mass	1343.04506 g/mol
Monoisotopic Mass	1345.04809 g/mol
Topological Polar Surface Area	166 A^2
Heavy Atom Count	53
Formal Charge	0
Complexity	442
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	18

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3,5-Dimethyl-1-Cyanoacetyl Pyrazole manufacturers and suppliers on PharmaCompass

3,5-Dimethyl-1-Cyanoacetyl Pyrazole

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