ethyl 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate

C18H19N5O3 — CID 123709155

IUPACethyl 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate
SMILES[C-]#[N+]c1cnn2cc(C(=O)OCC)cc2c1-c1cnn(C(C)OCC)c1
InChIInChI=1S/C18H19N5O3/c1-5-25-12(3)22-11-14(8-20-22)17-15(19-4)9-21-23-10-13(7-16(17)23)18(24)26-6-2/h7-12H,5-6H2,1-3H3
InChIKeyNUHVKASJQAUAES-UHFFFAOYSA-N
MW353.38 g/mol
LogP3.48
Rot. Bonds6

About ethyl 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate

ethyl 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 123709155) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is ethyl 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID123709155
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Nameethyl 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate
SMILES[C-]#[N+]c1cnn2cc(C(=O)OCC)cc2c1-c1cnn(C(C)OCC)c1
InChIInChI=1S/C18H19N5O3/c1-5-25-12(3)22-11-14(8-20-22)17-15(19-4)9-21-23-10-13(7-16(17)23)18(24)26-6-2/h7-12H,5-6H2,1-3H3
InChIKeyNUHVKASJQAUAES-UHFFFAOYSA-N
XLogP3.48
TPSA75.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine
CID 123432313
ethyl 4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate
CID 21025094
4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyano-7-methylpyrrolo[1,2-b]pyridazine
CID 159540241
ethyl 5-amino-3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)benzoate
CID 162427005
N-[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-6-methylpyrrolo[1,2-b]pyridazin-3-yl]formamide;3-cyclopentyl-3-[4-(3-isocyano-7-methylpyrrolo[1,2-b]pyridazin-4-yl)pyrazol-1-yl]propanenitrile;N-[4-[1-(1-ethoxyethyl)pyrazol-4-yl]-6-methylpyrrolo[1,2-b]pyridazin-3-yl]formamide;3-isocyano-4-[1-(1-methoxyethyl)pyrazol-4-yl]-7-methylpyrrolo[1,2-b]pyridazine;3-isocyano-7-methyl-4-(1H-pyrazol-4-yl)pyrrolo[1,2-b]pyridazine;N-[6-methyl-4-(1H-pyrazol-4-yl)pyrrolo[1,2-b]pyridazin-3-yl]formamide
CID 158338685
1-[5-chloro-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-(3-fluorophenyl)-4-methylphenyl]ethanone
CID 86666810
3-(4-ethoxycarbonylpyrazol-1-yl)butanoic acid
CID 81498416
6-[1-(1-ethoxyethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 168799365
3-[[3-cyano-4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-7-yl]amino]propanoic acid
CID 54759704
ethyl 1-(5-cyanopyrazin-2-yl)pyrazole-4-carboxylate
CID 81498617
ethyl 1-(4-amino-2,2-dimethylpentan-3-yl)pyrazole-4-carboxylate
CID 81497571
ethyl 3-carbamoyl-4-[[(1R,3R)-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 122500178

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate (CID 123709155) is ethyl 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate is [C-]#[N+]c1cnn2cc(C(=O)OCC)cc2c1-c1cnn(C(C)OCC)c1.
What is the InChIKey of ethyl 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is NUHVKASJQAUAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-5-25-12(3)22-11-14(8-20-22)17-15(19-4)9-21-23-10-13(7-16(17)23)18(24)26-6-2/h7-12H,5-6H2,1-3H3.
What are the key properties of ethyl 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 353.38 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 123709155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).