carbanide;cerium(4+);2-(oxan-2-yl)-3H-pyrazol-3-ide

C11H20CeN2O — CID 153351090

IUPACcarbanide;cerium(4+);2-(oxan-2-yl)-3H-pyrazol-3-ide
SMILES[CH3-].[CH3-].[CH3-].[Ce+4].[c-]1ccnn1C1CCCCO1
InChIInChI=1S/C8H11N2O.3CH3.Ce/c1-2-7-11-8(4-1)10-6-3-5-9-10;;;;/h3,5,8H,1-2,4,7H2;3*1H3;/q4*-1;+4
InChIKeyVEZMPKQKEKLYKG-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.73
Rot. Bonds1

About carbanide;cerium(4+);2-(oxan-2-yl)-3H-pyrazol-3-ide

carbanide;cerium(4+);2-(oxan-2-yl)-3H-pyrazol-3-ide (PubChem CID 153351090) has the molecular formula C11H20CeN2O and a molecular weight of 336.41 g/mol. Its IUPAC name is carbanide;cerium(4+);2-(oxan-2-yl)-3H-pyrazol-3-ide.

Molecular Properties

Compound Namecarbanide;cerium(4+);2-(oxan-2-yl)-3H-pyrazol-3-ide
PubChem CID153351090
Molecular FormulaC11H20CeN2O
Molecular Weight336.41 g/mol
Exact Mass336.06
IUPAC Namecarbanide;cerium(4+);2-(oxan-2-yl)-3H-pyrazol-3-ide
SMILES[CH3-].[CH3-].[CH3-].[Ce+4].[c-]1ccnn1C1CCCCO1
InChIInChI=1S/C8H11N2O.3CH3.Ce/c1-2-7-11-8(4-1)10-6-3-5-9-10;;;;/h3,5,8H,1-2,4,7H2;3*1H3;/q4*-1;+4
InChIKeyVEZMPKQKEKLYKG-UHFFFAOYSA-N
XLogP2.73
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbanide;cerium(4+);2-(oxan-2-yl)-3H-pyrazol-3-ide?
The IUPAC name of carbanide;cerium(4+);2-(oxan-2-yl)-3H-pyrazol-3-ide (CID 153351090) is carbanide;cerium(4+);2-(oxan-2-yl)-3H-pyrazol-3-ide.
What is the SMILES notation for carbanide;cerium(4+);2-(oxan-2-yl)-3H-pyrazol-3-ide?
The canonical SMILES for carbanide;cerium(4+);2-(oxan-2-yl)-3H-pyrazol-3-ide is [CH3-].[CH3-].[CH3-].[Ce+4].[c-]1ccnn1C1CCCCO1.
What is the InChIKey of carbanide;cerium(4+);2-(oxan-2-yl)-3H-pyrazol-3-ide?
The InChIKey is VEZMPKQKEKLYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N2O.3CH3.Ce/c1-2-7-11-8(4-1)10-6-3-5-9-10;;;;/h3,5,8H,1-2,4,7H2;3*1H3;/q4*-1;+4.
What are the key properties of carbanide;cerium(4+);2-(oxan-2-yl)-3H-pyrazol-3-ide?
carbanide;cerium(4+);2-(oxan-2-yl)-3H-pyrazol-3-ide has a molecular weight of 336.41 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cerium(4+);2-(oxan-2-yl)-3H-pyrazol-3-ide is sourced from PubChem (CID 153351090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).