4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyano-7-methylpyrrolo[1,2-b]pyridazine

C16H17N5O — CID 159540241

IUPAC4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyano-7-methylpyrrolo[1,2-b]pyridazine
SMILES[C-]#[N+]c1cnn2c(C)ccc2c1-c1cnn(C(C)OCC)c1
InChIInChI=1S/C16H17N5O/c1-5-22-12(3)20-10-13(8-18-20)16-14(17-4)9-19-21-11(2)6-7-15(16)21/h6-10,12H,5H2,1-3H3
InChIKeyDJIIUXFRCNLZKA-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.61
Rot. Bonds4

About 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyano-7-methylpyrrolo[1,2-b]pyridazine

4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyano-7-methylpyrrolo[1,2-b]pyridazine (PubChem CID 159540241) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyano-7-methylpyrrolo[1,2-b]pyridazine.

Molecular Properties

Compound Name4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyano-7-methylpyrrolo[1,2-b]pyridazine
PubChem CID159540241
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyano-7-methylpyrrolo[1,2-b]pyridazine
SMILES[C-]#[N+]c1cnn2c(C)ccc2c1-c1cnn(C(C)OCC)c1
InChIInChI=1S/C16H17N5O/c1-5-22-12(3)20-10-13(8-18-20)16-14(17-4)9-19-21-11(2)6-7-15(16)21/h6-10,12H,5H2,1-3H3
InChIKeyDJIIUXFRCNLZKA-UHFFFAOYSA-N
XLogP3.61
TPSA48.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyano-7-methylpyrrolo[1,2-b]pyridazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyano-7-methylpyrrolo[1,2-b]pyridazine?
The IUPAC name of 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyano-7-methylpyrrolo[1,2-b]pyridazine (CID 159540241) is 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyano-7-methylpyrrolo[1,2-b]pyridazine.
What is the SMILES notation for 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyano-7-methylpyrrolo[1,2-b]pyridazine?
The canonical SMILES for 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyano-7-methylpyrrolo[1,2-b]pyridazine is [C-]#[N+]c1cnn2c(C)ccc2c1-c1cnn(C(C)OCC)c1.
What is the InChIKey of 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyano-7-methylpyrrolo[1,2-b]pyridazine?
The InChIKey is DJIIUXFRCNLZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-5-22-12(3)20-10-13(8-18-20)16-14(17-4)9-19-21-11(2)6-7-15(16)21/h6-10,12H,5H2,1-3H3.
What are the key properties of 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyano-7-methylpyrrolo[1,2-b]pyridazine?
4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyano-7-methylpyrrolo[1,2-b]pyridazine has a molecular weight of 295.35 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyano-7-methylpyrrolo[1,2-b]pyridazine is sourced from PubChem (CID 159540241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).