4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine

C15H15N5O — CID 123432313

IUPAC4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine
SMILES[C-]#[N+]c1cnn2cccc2c1-c1cnn(C(C)OCC)c1
InChIInChI=1S/C15H15N5O/c1-4-21-11(2)20-10-12(8-17-20)15-13(16-3)9-18-19-7-5-6-14(15)19/h5-11H,4H2,1-2H3
InChIKeyIDQCNEXRPSLSHV-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.30
Rot. Bonds4

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

4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine (PubChem CID 123432313) has the molecular formula C15H15N5O and a molecular weight of 281.32 g/mol. Its IUPAC name is 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine.

Molecular Properties

Compound Name4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine
PubChem CID123432313
Molecular FormulaC15H15N5O
Molecular Weight281.32 g/mol
Exact Mass281.13
IUPAC Name4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine
SMILES[C-]#[N+]c1cnn2cccc2c1-c1cnn(C(C)OCC)c1
InChIInChI=1S/C15H15N5O/c1-4-21-11(2)20-10-12(8-17-20)15-13(16-3)9-18-19-7-5-6-14(15)19/h5-11H,4H2,1-2H3
InChIKeyIDQCNEXRPSLSHV-UHFFFAOYSA-N
XLogP3.30
TPSA48.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine?
The IUPAC name of 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine (CID 123432313) is 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine.
What is the SMILES notation for 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine?
The canonical SMILES for 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine is [C-]#[N+]c1cnn2cccc2c1-c1cnn(C(C)OCC)c1.
What is the InChIKey of 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine?
The InChIKey is IDQCNEXRPSLSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O/c1-4-21-11(2)20-10-12(8-17-20)15-13(16-3)9-18-19-7-5-6-14(15)19/h5-11H,4H2,1-2H3.
What are the key properties of 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine?
4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine has a molecular weight of 281.32 g/mol, XLogP of 3.30, 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-isocyanopyrrolo[1,2-b]pyridazine is sourced from PubChem (CID 123432313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).