ethyl 2-ethylpyrazolo[1,5-a]pyridine-3-carboxylate;ethyl pent-2-ynoate;pyridin-1-ium-1-amine;iodide

C24H31IN4O4 — CID 160608445

IUPACethyl 2-ethylpyrazolo[1,5-a]pyridine-3-carboxylate;ethyl pent-2-ynoate;pyridin-1-ium-1-amine;iodide
SMILESCCC#CC(=O)OCC.CCOC(=O)c1c(CC)nn2ccccc12.N[n+]1ccccc1.[I-]
InChIInChI=1S/C12H14N2O2.C7H10O2.C5H7N2.HI/c1-3-9-11(12(15)16-4-2)10-7-5-6-8-14(10)13-9;1-3-5-6-7(8)9-4-2;6-7-4-2-1-3-5-7;/h5-8H,3-4H2,1-2H3;3-4H2,1-2H3;1-5H,6H2;1H/q;;+1;/p-1
InChIKeyIQCOESHGEFKSSB-UHFFFAOYSA-M
MW566.44 g/mol
LogP-0.27
Rot. Bonds4

About ethyl 2-ethylpyrazolo[1,5-a]pyridine-3-carboxylate;ethyl pent-2-ynoate;pyridin-1-ium-1-amine;iodide

ethyl 2-ethylpyrazolo[1,5-a]pyridine-3-carboxylate;ethyl pent-2-ynoate;pyridin-1-ium-1-amine;iodide (PubChem CID 160608445) has the molecular formula C24H31IN4O4 and a molecular weight of 566.44 g/mol. Its IUPAC name is ethyl 2-ethylpyrazolo[1,5-a]pyridine-3-carboxylate;ethyl pent-2-ynoate;pyridin-1-ium-1-amine;iodide.

Molecular Properties

Compound Nameethyl 2-ethylpyrazolo[1,5-a]pyridine-3-carboxylate;ethyl pent-2-ynoate;pyridin-1-ium-1-amine;iodide
PubChem CID160608445
Molecular FormulaC24H31IN4O4
Molecular Weight566.44 g/mol
Exact Mass566.14
IUPAC Nameethyl 2-ethylpyrazolo[1,5-a]pyridine-3-carboxylate;ethyl pent-2-ynoate;pyridin-1-ium-1-amine;iodide
SMILESCCC#CC(=O)OCC.CCOC(=O)c1c(CC)nn2ccccc12.N[n+]1ccccc1.[I-]
InChIInChI=1S/C12H14N2O2.C7H10O2.C5H7N2.HI/c1-3-9-11(12(15)16-4-2)10-7-5-6-8-14(10)13-9;1-3-5-6-7(8)9-4-2;6-7-4-2-1-3-5-7;/h5-8H,3-4H2,1-2H3;3-4H2,1-2H3;1-5H,6H2;1H/q;;+1;/p-1
InChIKeyIQCOESHGEFKSSB-UHFFFAOYSA-M
XLogP-0.27
TPSA99.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.44
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl pyrazolo[1,5-a]pyridine-2,3-dicarboxylate
CID 53487001
ethyl 2-ethyl-4-(hydroxymethyl)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 58014043
ethyl 2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 144559581
ethyl 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 102427718
ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 14892016
ethyl triazolo[1,5-a]pyridine-3-carboxylate
CID 13111408
ethyl 5-amino-3-ethyl-1-(2-pyrazol-1-ylethyl)pyrazole-4-carboxylate
CID 135370939
(3,5-dibromo-4-hydroxyphenyl)-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)methanone
CID 134535486
ethyl 3-cyano-2-ethylindolizine-1-carboxylate
CID 86231080
2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)ethanamine
CID 53364274
ethyl 3-ethylindolizine-1-carboxylate
CID 3747254
ethyl 2,5-dimethylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 68503367

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylpyrazolo[1,5-a]pyridine-3-carboxylate;ethyl pent-2-ynoate;pyridin-1-ium-1-amine;iodide?
The IUPAC name of ethyl 2-ethylpyrazolo[1,5-a]pyridine-3-carboxylate;ethyl pent-2-ynoate;pyridin-1-ium-1-amine;iodide (CID 160608445) is ethyl 2-ethylpyrazolo[1,5-a]pyridine-3-carboxylate;ethyl pent-2-ynoate;pyridin-1-ium-1-amine;iodide.
What is the SMILES notation for ethyl 2-ethylpyrazolo[1,5-a]pyridine-3-carboxylate;ethyl pent-2-ynoate;pyridin-1-ium-1-amine;iodide?
The canonical SMILES for ethyl 2-ethylpyrazolo[1,5-a]pyridine-3-carboxylate;ethyl pent-2-ynoate;pyridin-1-ium-1-amine;iodide is CCC#CC(=O)OCC.CCOC(=O)c1c(CC)nn2ccccc12.N[n+]1ccccc1.[I-].
What is the InChIKey of ethyl 2-ethylpyrazolo[1,5-a]pyridine-3-carboxylate;ethyl pent-2-ynoate;pyridin-1-ium-1-amine;iodide?
The InChIKey is IQCOESHGEFKSSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14N2O2.C7H10O2.C5H7N2.HI/c1-3-9-11(12(15)16-4-2)10-7-5-6-8-14(10)13-9;1-3-5-6-7(8)9-4-2;6-7-4-2-1-3-5-7;/h5-8H,3-4H2,1-2H3;3-4H2,1-2H3;1-5H,6H2;1H/q;;+1;/p-1.
What are the key properties of ethyl 2-ethylpyrazolo[1,5-a]pyridine-3-carboxylate;ethyl pent-2-ynoate;pyridin-1-ium-1-amine;iodide?
ethyl 2-ethylpyrazolo[1,5-a]pyridine-3-carboxylate;ethyl pent-2-ynoate;pyridin-1-ium-1-amine;iodide has a molecular weight of 566.44 g/mol, XLogP of -0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylpyrazolo[1,5-a]pyridine-3-carboxylate;ethyl pent-2-ynoate;pyridin-1-ium-1-amine;iodide is sourced from PubChem (CID 160608445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).