copper;3,5-dimethyl-1H-pyrazole;(NE,Z)-N-[(Z)-4-oxidopent-3-en-2-ylidene]benzenecarbohydrazonate

C17H20CuN4O2 — CID 139175161

IUPACcopper;3,5-dimethyl-1H-pyrazole;(NE,Z)-N-[(Z)-4-oxidopent-3-en-2-ylidene]benzenecarbohydrazonate
SMILESC/C([O-])=C/C(C)=N/N=C(\[O-])c1ccccc1.Cc1cc(C)[nH]n1.[Cu+2]
InChIInChI=1S/C12H14N2O2.C5H8N2.Cu/c1-9(8-10(2)15)13-14-12(16)11-6-4-3-5-7-11;1-4-3-5(2)7-6-4;/h3-8,15H,1-2H3,(H,14,16);3H,1-2H3,(H,6,7);/q;;+2/p-2/b10-8-,13-9+;;
InChIKeyGDTLKLRKSGLBMI-UHIUVHHLSA-L
MW375.92 g/mol
LogP1.46
Rot. Bonds3

About copper;3,5-dimethyl-1H-pyrazole;(NE,Z)-N-[(Z)-4-oxidopent-3-en-2-ylidene]benzenecarbohydrazonate

copper;3,5-dimethyl-1H-pyrazole;(NE,Z)-N-[(Z)-4-oxidopent-3-en-2-ylidene]benzenecarbohydrazonate (PubChem CID 139175161) has the molecular formula C17H20CuN4O2 and a molecular weight of 375.92 g/mol. Its IUPAC name is copper;3,5-dimethyl-1H-pyrazole;(NE,Z)-N-[(Z)-4-oxidopent-3-en-2-ylidene]benzenecarbohydrazonate.

Molecular Properties

Compound Namecopper;3,5-dimethyl-1H-pyrazole;(NE,Z)-N-[(Z)-4-oxidopent-3-en-2-ylidene]benzenecarbohydrazonate
PubChem CID139175161
Molecular FormulaC17H20CuN4O2
Molecular Weight375.92 g/mol
Exact Mass375.09
IUPAC Namecopper;3,5-dimethyl-1H-pyrazole;(NE,Z)-N-[(Z)-4-oxidopent-3-en-2-ylidene]benzenecarbohydrazonate
SMILESC/C([O-])=C/C(C)=N/N=C(\[O-])c1ccccc1.Cc1cc(C)[nH]n1.[Cu+2]
InChIInChI=1S/C12H14N2O2.C5H8N2.Cu/c1-9(8-10(2)15)13-14-12(16)11-6-4-3-5-7-11;1-4-3-5(2)7-6-4;/h3-8,15H,1-2H3,(H,14,16);3H,1-2H3,(H,6,7);/q;;+2/p-2/b10-8-,13-9+;;
InChIKeyGDTLKLRKSGLBMI-UHIUVHHLSA-L
XLogP1.46
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.92
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;3,5-dimethyl-1H-pyrazole;(NE,Z)-N-[(Z)-4-oxidopent-3-en-2-ylidene]benzenecarbohydrazonate?
The IUPAC name of copper;3,5-dimethyl-1H-pyrazole;(NE,Z)-N-[(Z)-4-oxidopent-3-en-2-ylidene]benzenecarbohydrazonate (CID 139175161) is copper;3,5-dimethyl-1H-pyrazole;(NE,Z)-N-[(Z)-4-oxidopent-3-en-2-ylidene]benzenecarbohydrazonate.
What is the SMILES notation for copper;3,5-dimethyl-1H-pyrazole;(NE,Z)-N-[(Z)-4-oxidopent-3-en-2-ylidene]benzenecarbohydrazonate?
The canonical SMILES for copper;3,5-dimethyl-1H-pyrazole;(NE,Z)-N-[(Z)-4-oxidopent-3-en-2-ylidene]benzenecarbohydrazonate is C/C([O-])=C/C(C)=N/N=C(\[O-])c1ccccc1.Cc1cc(C)[nH]n1.[Cu+2].
What is the InChIKey of copper;3,5-dimethyl-1H-pyrazole;(NE,Z)-N-[(Z)-4-oxidopent-3-en-2-ylidene]benzenecarbohydrazonate?
The InChIKey is GDTLKLRKSGLBMI-UHIUVHHLSA-L. The full InChI is InChI=1S/C12H14N2O2.C5H8N2.Cu/c1-9(8-10(2)15)13-14-12(16)11-6-4-3-5-7-11;1-4-3-5(2)7-6-4;/h3-8,15H,1-2H3,(H,14,16);3H,1-2H3,(H,6,7);/q;;+2/p-2/b10-8-,13-9+;;.
What are the key properties of copper;3,5-dimethyl-1H-pyrazole;(NE,Z)-N-[(Z)-4-oxidopent-3-en-2-ylidene]benzenecarbohydrazonate?
copper;3,5-dimethyl-1H-pyrazole;(NE,Z)-N-[(Z)-4-oxidopent-3-en-2-ylidene]benzenecarbohydrazonate has a molecular weight of 375.92 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for copper;3,5-dimethyl-1H-pyrazole;(NE,Z)-N-[(Z)-4-oxidopent-3-en-2-ylidene]benzenecarbohydrazonate is sourced from PubChem (CID 139175161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).