4,4-diethyl-3,5-dimethyl-1-oxidopyrazol-1-ium

C9H16N2O — CID 12605662

IUPAC4,4-diethyl-3,5-dimethyl-1-oxidopyrazol-1-ium
SMILESCCC1(CC)C(C)=N[N+]([O-])=C1C
InChIInChI=1S/C9H16N2O/c1-5-9(6-2)7(3)10-11(12)8(9)4/h5-6H2,1-4H3
InChIKeyPCNBDWVTVCBSPA-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.15
Rot. Bonds2

About 4,4-diethyl-3,5-dimethyl-1-oxidopyrazol-1-ium

4,4-diethyl-3,5-dimethyl-1-oxidopyrazol-1-ium (PubChem CID 12605662) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 4,4-diethyl-3,5-dimethyl-1-oxidopyrazol-1-ium.

Molecular Properties

Compound Name4,4-diethyl-3,5-dimethyl-1-oxidopyrazol-1-ium
PubChem CID12605662
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name4,4-diethyl-3,5-dimethyl-1-oxidopyrazol-1-ium
SMILESCCC1(CC)C(C)=N[N+]([O-])=C1C
InChIInChI=1S/C9H16N2O/c1-5-9(6-2)7(3)10-11(12)8(9)4/h5-6H2,1-4H3
InChIKeyPCNBDWVTVCBSPA-UHFFFAOYSA-N
XLogP2.15
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 151761596
CID 151761596
CID 169922223
CID 169922223
CID 12611772
CID 12611772
CID 12754219
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CID 85687363
CID 85687363

Frequently Asked Questions

What is the IUPAC name of 4,4-diethyl-3,5-dimethyl-1-oxidopyrazol-1-ium?
The IUPAC name of 4,4-diethyl-3,5-dimethyl-1-oxidopyrazol-1-ium (CID 12605662) is 4,4-diethyl-3,5-dimethyl-1-oxidopyrazol-1-ium.
What is the SMILES notation for 4,4-diethyl-3,5-dimethyl-1-oxidopyrazol-1-ium?
The canonical SMILES for 4,4-diethyl-3,5-dimethyl-1-oxidopyrazol-1-ium is CCC1(CC)C(C)=N[N+]([O-])=C1C.
What is the InChIKey of 4,4-diethyl-3,5-dimethyl-1-oxidopyrazol-1-ium?
The InChIKey is PCNBDWVTVCBSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-5-9(6-2)7(3)10-11(12)8(9)4/h5-6H2,1-4H3.
What are the key properties of 4,4-diethyl-3,5-dimethyl-1-oxidopyrazol-1-ium?
4,4-diethyl-3,5-dimethyl-1-oxidopyrazol-1-ium has a molecular weight of 168.24 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethyl-3,5-dimethyl-1-oxidopyrazol-1-ium is sourced from PubChem (CID 12605662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).