[(1-methylpyrazol-4-yl)methylideneamino] acetate

C7H9N3O2 — CID 91407565

IUPAC[(1-methylpyrazol-4-yl)methylideneamino] acetate
SMILESCC(=O)ON=Cc1cnn(C)c1
InChIInChI=1S/C7H9N3O2/c1-6(11)12-9-4-7-3-8-10(2)5-7/h3-5H,1-2H3
InChIKeyHTUJACOGICPDGD-UHFFFAOYSA-N
MW167.17 g/mol
LogP0.32
Rot. Bonds2

About [(1-methylpyrazol-4-yl)methylideneamino] acetate

[(1-methylpyrazol-4-yl)methylideneamino] acetate (PubChem CID 91407565) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is [(1-methylpyrazol-4-yl)methylideneamino] acetate.

Molecular Properties

Compound Name[(1-methylpyrazol-4-yl)methylideneamino] acetate
PubChem CID91407565
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name[(1-methylpyrazol-4-yl)methylideneamino] acetate
SMILESCC(=O)ON=Cc1cnn(C)c1
InChIInChI=1S/C7H9N3O2/c1-6(11)12-9-4-7-3-8-10(2)5-7/h3-5H,1-2H3
InChIKeyHTUJACOGICPDGD-UHFFFAOYSA-N
XLogP0.32
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(1-methylpyrazol-4-yl)methylideneamino] acetate?
The IUPAC name of [(1-methylpyrazol-4-yl)methylideneamino] acetate (CID 91407565) is [(1-methylpyrazol-4-yl)methylideneamino] acetate.
What is the SMILES notation for [(1-methylpyrazol-4-yl)methylideneamino] acetate?
The canonical SMILES for [(1-methylpyrazol-4-yl)methylideneamino] acetate is CC(=O)ON=Cc1cnn(C)c1.
What is the InChIKey of [(1-methylpyrazol-4-yl)methylideneamino] acetate?
The InChIKey is HTUJACOGICPDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2/c1-6(11)12-9-4-7-3-8-10(2)5-7/h3-5H,1-2H3.
What are the key properties of [(1-methylpyrazol-4-yl)methylideneamino] acetate?
[(1-methylpyrazol-4-yl)methylideneamino] acetate has a molecular weight of 167.17 g/mol, XLogP of 0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-methylpyrazol-4-yl)methylideneamino] acetate is sourced from PubChem (CID 91407565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).