methyl 5-(1-cyanocyclopropyl)-2-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate

C20H23N3O3 — CID 167350114

IUPACmethyl 5-(1-cyanocyclopropyl)-2-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCOC(=O)c1cn2nc(C3CCOC(C)(C)C3)ccc2c1C1(C#N)CC1
InChIInChI=1S/C20H23N3O3/c1-19(2)10-13(6-9-26-19)15-4-5-16-17(20(12-21)7-8-20)14(18(24)25-3)11-23(16)22-15/h4-5,11,13H,6-10H2,1-3H3
InChIKeyONWBRAUOMXRNPS-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.35
Rot. Bonds3

About methyl 5-(1-cyanocyclopropyl)-2-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate

methyl 5-(1-cyanocyclopropyl)-2-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 167350114) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 5-(1-cyanocyclopropyl)-2-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-cyanocyclopropyl)-2-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID167350114
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Namemethyl 5-(1-cyanocyclopropyl)-2-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCOC(=O)c1cn2nc(C3CCOC(C)(C)C3)ccc2c1C1(C#N)CC1
InChIInChI=1S/C20H23N3O3/c1-19(2)10-13(6-9-26-19)15-4-5-16-17(20(12-21)7-8-20)14(18(24)25-3)11-23(16)22-15/h4-5,11,13H,6-10H2,1-3H3
InChIKeyONWBRAUOMXRNPS-UHFFFAOYSA-N
XLogP3.35
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-(1-cyanocyclopropyl)-2-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate with MolForge

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Related Compounds

3-(1-cyanocyclopropyl)-6-(2,2-dimethyloxan-4-yl)pyrazolo[1,5-a]pyridine-2-carboxylic acid
CID 167350221
1-(1-cyanocyclopropyl)-6-(2,2-dimethyloxan-4-yl)indolizine-2-carboxylic acid
CID 167350443
ethyl 3-(1-cyanocyclopropyl)-7-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate
CID 177195710
methyl 3-(cyanomethyl)-7-(2,2-dimethyloxan-4-yl)-6-fluoroindolizine-2-carboxylate
CID 167350202
methyl 7-(cyanomethyl)-3-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 167350281
3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-carbonyl]pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one
CID 176798081
5-[[4-[(4S)-2,2-dimethyloxan-4-yl]triazol-1-yl]methyl]thiophene-2-carboxylic acid
CID 97205249
methyl 5-[(2,2-dimethyloxane-4-carbonyl)amino]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 128963334
methyl 5-[[(4R)-2,2-dimethyloxane-4-carbonyl]amino]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 125433447
2-(2,2-dimethyloxan-4-yl)quinoline-6-carbaldehyde
CID 174209555
methyl 5-[[2-(2,2-dimethyloxan-4-yl)acetyl]amino]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 128962868
N-[4-[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]phenyl]acetamide
CID 96578399

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-cyanocyclopropyl)-2-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of methyl 5-(1-cyanocyclopropyl)-2-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate (CID 167350114) is methyl 5-(1-cyanocyclopropyl)-2-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for methyl 5-(1-cyanocyclopropyl)-2-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for methyl 5-(1-cyanocyclopropyl)-2-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate is COC(=O)c1cn2nc(C3CCOC(C)(C)C3)ccc2c1C1(C#N)CC1.
What is the InChIKey of methyl 5-(1-cyanocyclopropyl)-2-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is ONWBRAUOMXRNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-19(2)10-13(6-9-26-19)15-4-5-16-17(20(12-21)7-8-20)14(18(24)25-3)11-23(16)22-15/h4-5,11,13H,6-10H2,1-3H3.
What are the key properties of methyl 5-(1-cyanocyclopropyl)-2-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate?
methyl 5-(1-cyanocyclopropyl)-2-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-cyanocyclopropyl)-2-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 167350114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).