1-methanidyl-2,3-dimethyl-1H-pyrazol-1-ium-5-one

C6H10N2O — CID 21055092

IUPAC1-methanidyl-2,3-dimethyl-1H-pyrazol-1-ium-5-one
SMILES[CH2-][NH+]1C(=O)C=C(C)N1C
InChIInChI=1S/C6H10N2O/c1-5-4-6(9)8(3)7(5)2/h4,8H,3H2,1-2H3
InChIKeySNPXUUPOHHZJDT-UHFFFAOYSA-N
MW126.16 g/mol
LogP-1.05
Rot. Bonds

About 1-methanidyl-2,3-dimethyl-1H-pyrazol-1-ium-5-one

1-methanidyl-2,3-dimethyl-1H-pyrazol-1-ium-5-one (PubChem CID 21055092) has the molecular formula C6H10N2O and a molecular weight of 126.16 g/mol. Its IUPAC name is 1-methanidyl-2,3-dimethyl-1H-pyrazol-1-ium-5-one.

Molecular Properties

Compound Name1-methanidyl-2,3-dimethyl-1H-pyrazol-1-ium-5-one
PubChem CID21055092
Molecular FormulaC6H10N2O
Molecular Weight126.16 g/mol
Exact Mass126.08
IUPAC Name1-methanidyl-2,3-dimethyl-1H-pyrazol-1-ium-5-one
SMILES[CH2-][NH+]1C(=O)C=C(C)N1C
InChIInChI=1S/C6H10N2O/c1-5-4-6(9)8(3)7(5)2/h4,8H,3H2,1-2H3
InChIKeySNPXUUPOHHZJDT-UHFFFAOYSA-N
XLogP-1.05
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-methanidyl-2,3-dimethyl-1H-pyrazol-1-ium-5-one?
The IUPAC name of 1-methanidyl-2,3-dimethyl-1H-pyrazol-1-ium-5-one (CID 21055092) is 1-methanidyl-2,3-dimethyl-1H-pyrazol-1-ium-5-one.
What is the SMILES notation for 1-methanidyl-2,3-dimethyl-1H-pyrazol-1-ium-5-one?
The canonical SMILES for 1-methanidyl-2,3-dimethyl-1H-pyrazol-1-ium-5-one is [CH2-][NH+]1C(=O)C=C(C)N1C.
What is the InChIKey of 1-methanidyl-2,3-dimethyl-1H-pyrazol-1-ium-5-one?
The InChIKey is SNPXUUPOHHZJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O/c1-5-4-6(9)8(3)7(5)2/h4,8H,3H2,1-2H3.
What are the key properties of 1-methanidyl-2,3-dimethyl-1H-pyrazol-1-ium-5-one?
1-methanidyl-2,3-dimethyl-1H-pyrazol-1-ium-5-one has a molecular weight of 126.16 g/mol, XLogP of -1.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methanidyl-2,3-dimethyl-1H-pyrazol-1-ium-5-one is sourced from PubChem (CID 21055092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).