N,N-dimethylcarbamate;2-ethyl-2,5-dimethyl-1H-pyrazol-2-ium-3-one;iodide

C10H19IN3O3- — CID 21153838

IUPACN,N-dimethylcarbamate;2-ethyl-2,5-dimethyl-1H-pyrazol-2-ium-3-one;iodide
SMILESCC[N+]1(C)NC(C)=CC1=O.CN(C)C(=O)[O-].[I-]
InChIInChI=1S/C7H12N2O.C3H7NO2.HI/c1-4-9(3)7(10)5-6(2)8-9;1-4(2)3(5)6;/h5H,4H2,1-3H3;1-2H3,(H,5,6);1H/p-1
InChIKeyVEFKSRNCWZEDOI-UHFFFAOYSA-M
MW356.18 g/mol
LogP-3.70
Rot. Bonds1

About N,N-dimethylcarbamate;2-ethyl-2,5-dimethyl-1H-pyrazol-2-ium-3-one;iodide

N,N-dimethylcarbamate;2-ethyl-2,5-dimethyl-1H-pyrazol-2-ium-3-one;iodide (PubChem CID 21153838) has the molecular formula C10H19IN3O3- and a molecular weight of 356.18 g/mol. Its IUPAC name is N,N-dimethylcarbamate;2-ethyl-2,5-dimethyl-1H-pyrazol-2-ium-3-one;iodide.

Molecular Properties

Compound NameN,N-dimethylcarbamate;2-ethyl-2,5-dimethyl-1H-pyrazol-2-ium-3-one;iodide
PubChem CID21153838
Molecular FormulaC10H19IN3O3-
Molecular Weight356.18 g/mol
Exact Mass356.05
IUPAC NameN,N-dimethylcarbamate;2-ethyl-2,5-dimethyl-1H-pyrazol-2-ium-3-one;iodide
SMILESCC[N+]1(C)NC(C)=CC1=O.CN(C)C(=O)[O-].[I-]
InChIInChI=1S/C7H12N2O.C3H7NO2.HI/c1-4-9(3)7(10)5-6(2)8-9;1-4(2)3(5)6;/h5H,4H2,1-3H3;1-2H3,(H,5,6);1H/p-1
InChIKeyVEFKSRNCWZEDOI-UHFFFAOYSA-M
XLogP-3.70
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 5-3.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethylcarbamate;2-ethyl-2,5-dimethyl-1H-pyrazol-2-ium-3-one;iodide?
The IUPAC name of N,N-dimethylcarbamate;2-ethyl-2,5-dimethyl-1H-pyrazol-2-ium-3-one;iodide (CID 21153838) is N,N-dimethylcarbamate;2-ethyl-2,5-dimethyl-1H-pyrazol-2-ium-3-one;iodide.
What is the SMILES notation for N,N-dimethylcarbamate;2-ethyl-2,5-dimethyl-1H-pyrazol-2-ium-3-one;iodide?
The canonical SMILES for N,N-dimethylcarbamate;2-ethyl-2,5-dimethyl-1H-pyrazol-2-ium-3-one;iodide is CC[N+]1(C)NC(C)=CC1=O.CN(C)C(=O)[O-].[I-].
What is the InChIKey of N,N-dimethylcarbamate;2-ethyl-2,5-dimethyl-1H-pyrazol-2-ium-3-one;iodide?
The InChIKey is VEFKSRNCWZEDOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12N2O.C3H7NO2.HI/c1-4-9(3)7(10)5-6(2)8-9;1-4(2)3(5)6;/h5H,4H2,1-3H3;1-2H3,(H,5,6);1H/p-1.
What are the key properties of N,N-dimethylcarbamate;2-ethyl-2,5-dimethyl-1H-pyrazol-2-ium-3-one;iodide?
N,N-dimethylcarbamate;2-ethyl-2,5-dimethyl-1H-pyrazol-2-ium-3-one;iodide has a molecular weight of 356.18 g/mol, XLogP of -3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylcarbamate;2-ethyl-2,5-dimethyl-1H-pyrazol-2-ium-3-one;iodide is sourced from PubChem (CID 21153838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).