5-cyclopropyl-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-1H-pyrazol-3-one

C10H15N3O2 — CID 136949027

IUPAC5-cyclopropyl-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-1H-pyrazol-3-one
SMILESCO/N=C(\C)c1c(C2CC2)[nH]n(C)c1=O
InChIInChI=1S/C10H15N3O2/c1-6(12-15-3)8-9(7-4-5-7)11-13(2)10(8)14/h7,11H,4-5H2,1-3H3/b12-6+
InChIKeyWQDFOAOXMWIJEU-WUXMJOGZSA-N
MW209.25 g/mol
LogP0.96
Rot. Bonds3

About 5-cyclopropyl-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-1H-pyrazol-3-one

5-cyclopropyl-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 136949027) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 5-cyclopropyl-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-cyclopropyl-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID136949027
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name5-cyclopropyl-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-1H-pyrazol-3-one
SMILESCO/N=C(\C)c1c(C2CC2)[nH]n(C)c1=O
InChIInChI=1S/C10H15N3O2/c1-6(12-15-3)8-9(7-4-5-7)11-13(2)10(8)14/h7,11H,4-5H2,1-3H3/b12-6+
InChIKeyWQDFOAOXMWIJEU-WUXMJOGZSA-N
XLogP0.96
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 5-cyclopropyl-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 5-cyclopropyl-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-1H-pyrazol-3-one (CID 136949027) is 5-cyclopropyl-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-cyclopropyl-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 5-cyclopropyl-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-1H-pyrazol-3-one is CO/N=C(\C)c1c(C2CC2)[nH]n(C)c1=O.
What is the InChIKey of 5-cyclopropyl-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is WQDFOAOXMWIJEU-WUXMJOGZSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-6(12-15-3)8-9(7-4-5-7)11-13(2)10(8)14/h7,11H,4-5H2,1-3H3/b12-6+.
What are the key properties of 5-cyclopropyl-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-1H-pyrazol-3-one?
5-cyclopropyl-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 209.25 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 136949027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).