ethyl but-2-ynoate;ethyl 2-methylpyrazolo[1,5-a]pyridine-3-carboxylate;2-methylpyrazolo[1,5-a]pyridine-3-carboxylic acid;pyridin-1-ium-1-amine;iodide

C31H34IN6O6+ — CID 159005045

IUPACethyl but-2-ynoate;ethyl 2-methylpyrazolo[1,5-a]pyridine-3-carboxylate;2-methylpyrazolo[1,5-a]pyridine-3-carboxylic acid;pyridin-1-ium-1-amine;iodide
SMILESCCOC(=O)c1c(C)nn2ccccc12.Cc1nn2ccccc2c1C(=O)O.N[n+]1ccccc1.[CH2+]C#CC(=O)OCC.[I-]
InChIInChI=1S/C11H12N2O2.C9H8N2O2.C6H7O2.C5H7N2.HI/c1-3-15-11(14)10-8(2)12-13-7-5-4-6-9(10)13;1-6-8(9(12)13)7-4-2-3-5-11(7)10-6;1-3-5-6(7)8-4-2;6-7-4-2-1-3-5-7;/h4-7H,3H2,1-2H3;2-5H,1H3,(H,12,13);1,4H2,2H3;1-5H,6H2;1H/q;;2*+1;/p-1
InChIKeyFLXMYQHNRBICHV-UHFFFAOYSA-M
MW713.55 g/mol
LogP0.24
Rot. Bonds4

About ethyl but-2-ynoate;ethyl 2-methylpyrazolo[1,5-a]pyridine-3-carboxylate;2-methylpyrazolo[1,5-a]pyridine-3-carboxylic acid;pyridin-1-ium-1-amine;iodide

ethyl but-2-ynoate;ethyl 2-methylpyrazolo[1,5-a]pyridine-3-carboxylate;2-methylpyrazolo[1,5-a]pyridine-3-carboxylic acid;pyridin-1-ium-1-amine;iodide (PubChem CID 159005045) has the molecular formula C31H34IN6O6+ and a molecular weight of 713.55 g/mol. Its IUPAC name is ethyl but-2-ynoate;ethyl 2-methylpyrazolo[1,5-a]pyridine-3-carboxylate;2-methylpyrazolo[1,5-a]pyridine-3-carboxylic acid;pyridin-1-ium-1-amine;iodide.

Molecular Properties

Compound Nameethyl but-2-ynoate;ethyl 2-methylpyrazolo[1,5-a]pyridine-3-carboxylate;2-methylpyrazolo[1,5-a]pyridine-3-carboxylic acid;pyridin-1-ium-1-amine;iodide
PubChem CID159005045
Molecular FormulaC31H34IN6O6+
Molecular Weight713.55 g/mol
Exact Mass713.16
IUPAC Nameethyl but-2-ynoate;ethyl 2-methylpyrazolo[1,5-a]pyridine-3-carboxylate;2-methylpyrazolo[1,5-a]pyridine-3-carboxylic acid;pyridin-1-ium-1-amine;iodide
SMILESCCOC(=O)c1c(C)nn2ccccc12.Cc1nn2ccccc2c1C(=O)O.N[n+]1ccccc1.[CH2+]C#CC(=O)OCC.[I-]
InChIInChI=1S/C11H12N2O2.C9H8N2O2.C6H7O2.C5H7N2.HI/c1-3-15-11(14)10-8(2)12-13-7-5-4-6-9(10)13;1-6-8(9(12)13)7-4-2-3-5-11(7)10-6;1-3-5-6(7)8-4-2;6-7-4-2-1-3-5-7;/h4-7H,3H2,1-2H3;2-5H,1H3,(H,12,13);1,4H2,2H3;1-5H,6H2;1H/q;;2*+1;/p-1
InChIKeyFLXMYQHNRBICHV-UHFFFAOYSA-M
XLogP0.24
TPSA154.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.55
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl but-2-ynoate;ethyl 2-methylpyrazolo[1,5-a]pyridine-3-carboxylate;2-methylpyrazolo[1,5-a]pyridine-3-carboxylic acid;pyridin-1-ium-1-amine;iodide with MolForge

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Related Compounds

Pyrazolo[1,5-a]pyridine-3-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 19770958
5-(Methoxycarbonyl)pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 123725403
Cyclohexyl 2-pyridin-4-ylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 137634765
Cyclohexyl 2-phenylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 137642480
Butyl 2-phenylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 137658202
Ethyl 2-(4-fluorophenyl)pyrazolo[1,5-A]pyridine-3-carboxylate
CID 71284143
Ethyl 2-pyridin-4-ylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 102503342
Ethyl 2-(4-methoxycarbonylphenyl)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 137636784
Cyclohexyl 2-(4-methoxycarbonylphenyl)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 137640554
Ethyl 2-(3-fluorophenyl)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 137641288
Ethyl 2-(4-phenylphenyl)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 137646934
Ethyl 2-pyridin-3-ylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 137647742

Frequently Asked Questions

What is the IUPAC name of ethyl but-2-ynoate;ethyl 2-methylpyrazolo[1,5-a]pyridine-3-carboxylate;2-methylpyrazolo[1,5-a]pyridine-3-carboxylic acid;pyridin-1-ium-1-amine;iodide?
The IUPAC name of ethyl but-2-ynoate;ethyl 2-methylpyrazolo[1,5-a]pyridine-3-carboxylate;2-methylpyrazolo[1,5-a]pyridine-3-carboxylic acid;pyridin-1-ium-1-amine;iodide (CID 159005045) is ethyl but-2-ynoate;ethyl 2-methylpyrazolo[1,5-a]pyridine-3-carboxylate;2-methylpyrazolo[1,5-a]pyridine-3-carboxylic acid;pyridin-1-ium-1-amine;iodide.
What is the SMILES notation for ethyl but-2-ynoate;ethyl 2-methylpyrazolo[1,5-a]pyridine-3-carboxylate;2-methylpyrazolo[1,5-a]pyridine-3-carboxylic acid;pyridin-1-ium-1-amine;iodide?
The canonical SMILES for ethyl but-2-ynoate;ethyl 2-methylpyrazolo[1,5-a]pyridine-3-carboxylate;2-methylpyrazolo[1,5-a]pyridine-3-carboxylic acid;pyridin-1-ium-1-amine;iodide is CCOC(=O)c1c(C)nn2ccccc12.Cc1nn2ccccc2c1C(=O)O.N[n+]1ccccc1.[CH2+]C#CC(=O)OCC.[I-].
What is the InChIKey of ethyl but-2-ynoate;ethyl 2-methylpyrazolo[1,5-a]pyridine-3-carboxylate;2-methylpyrazolo[1,5-a]pyridine-3-carboxylic acid;pyridin-1-ium-1-amine;iodide?
The InChIKey is FLXMYQHNRBICHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12N2O2.C9H8N2O2.C6H7O2.C5H7N2.HI/c1-3-15-11(14)10-8(2)12-13-7-5-4-6-9(10)13;1-6-8(9(12)13)7-4-2-3-5-11(7)10-6;1-3-5-6(7)8-4-2;6-7-4-2-1-3-5-7;/h4-7H,3H2,1-2H3;2-5H,1H3,(H,12,13);1,4H2,2H3;1-5H,6H2;1H/q;;2*+1;/p-1.
What are the key properties of ethyl but-2-ynoate;ethyl 2-methylpyrazolo[1,5-a]pyridine-3-carboxylate;2-methylpyrazolo[1,5-a]pyridine-3-carboxylic acid;pyridin-1-ium-1-amine;iodide?
ethyl but-2-ynoate;ethyl 2-methylpyrazolo[1,5-a]pyridine-3-carboxylate;2-methylpyrazolo[1,5-a]pyridine-3-carboxylic acid;pyridin-1-ium-1-amine;iodide has a molecular weight of 713.55 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl but-2-ynoate;ethyl 2-methylpyrazolo[1,5-a]pyridine-3-carboxylate;2-methylpyrazolo[1,5-a]pyridine-3-carboxylic acid;pyridin-1-ium-1-amine;iodide is sourced from PubChem (CID 159005045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).