ethyl 5-[(2-chloroacetyl)amino]pyrazolo[1,5-a]pyridine-3-carboxylate

C12H12ClN3O3 — CID 90556540

IUPACethyl 5-[(2-chloroacetyl)amino]pyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(NC(=O)CCl)cc12
InChIInChI=1S/C12H12ClN3O3/c1-2-19-12(18)9-7-14-16-4-3-8(5-10(9)16)15-11(17)6-13/h3-5,7H,2,6H2,1H3,(H,15,17)
InChIKeyBPQMETDFGRBUIE-UHFFFAOYSA-N
MW281.70 g/mol
LogP1.69
Rot. Bonds4

About ethyl 5-[(2-chloroacetyl)amino]pyrazolo[1,5-a]pyridine-3-carboxylate

ethyl 5-[(2-chloroacetyl)amino]pyrazolo[1,5-a]pyridine-3-carboxylate (PubChem CID 90556540) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is ethyl 5-[(2-chloroacetyl)amino]pyrazolo[1,5-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-chloroacetyl)amino]pyrazolo[1,5-a]pyridine-3-carboxylate
PubChem CID90556540
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Nameethyl 5-[(2-chloroacetyl)amino]pyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(NC(=O)CCl)cc12
InChIInChI=1S/C12H12ClN3O3/c1-2-19-12(18)9-7-14-16-4-3-8(5-10(9)16)15-11(17)6-13/h3-5,7H,2,6H2,1H3,(H,15,17)
InChIKeyBPQMETDFGRBUIE-UHFFFAOYSA-N
XLogP1.69
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[[2-(2-chlorophenyl)acetyl]amino]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 71797808
ethyl 5-[(2-phenoxyacetyl)amino]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 90556593
ethyl 5-(3,3-diphenylpropanoylamino)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 90556619
ethyl 5-[[2-(4-ethoxyphenyl)acetyl]amino]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 90556610
ethyl 5-[(2-chlorobenzoyl)amino]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 71797786
ethyl 5-[[2-(4-fluorophenyl)sulfanylacetyl]amino]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 90556650
ethyl 5-[(2-methylbenzoyl)amino]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 71797784
ethyl 5-(3-cyclohexylpropanoylamino)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 90556537
ethyl 5-[[(E)-3-methylsulfanylprop-2-enoyl]amino]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 166330114
ethyl 5-[(4-fluorobenzoyl)amino]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 90556567
ethyl 5-[(2-bromobenzoyl)amino]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 71797787
ethyl 5-(1,2-oxazole-5-carbonylamino)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 90556491

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-chloroacetyl)amino]pyrazolo[1,5-a]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[(2-chloroacetyl)amino]pyrazolo[1,5-a]pyridine-3-carboxylate (CID 90556540) is ethyl 5-[(2-chloroacetyl)amino]pyrazolo[1,5-a]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2-chloroacetyl)amino]pyrazolo[1,5-a]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[(2-chloroacetyl)amino]pyrazolo[1,5-a]pyridine-3-carboxylate is CCOC(=O)c1cnn2ccc(NC(=O)CCl)cc12.
What is the InChIKey of ethyl 5-[(2-chloroacetyl)amino]pyrazolo[1,5-a]pyridine-3-carboxylate?
The InChIKey is BPQMETDFGRBUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-2-19-12(18)9-7-14-16-4-3-8(5-10(9)16)15-11(17)6-13/h3-5,7H,2,6H2,1H3,(H,15,17).
What are the key properties of ethyl 5-[(2-chloroacetyl)amino]pyrazolo[1,5-a]pyridine-3-carboxylate?
ethyl 5-[(2-chloroacetyl)amino]pyrazolo[1,5-a]pyridine-3-carboxylate has a molecular weight of 281.70 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-chloroacetyl)amino]pyrazolo[1,5-a]pyridine-3-carboxylate is sourced from PubChem (CID 90556540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).