[(2S)-1-ethoxypropan-2-yl] 4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate

C13H20N2O3 — CID 99831670

IUPAC[(2S)-1-ethoxypropan-2-yl] 4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCCOC[C@H](C)OC(=O)c1cnn2c1CCCC2
InChIInChI=1S/C13H20N2O3/c1-3-17-9-10(2)18-13(16)11-8-14-15-7-5-4-6-12(11)15/h8,10H,3-7,9H2,1-2H3/t10-/m0/s1
InChIKeyCJJQXBGLZNLQLQ-JTQLQIEISA-N
MW252.31 g/mol
LogP1.80
Rot. Bonds5

About [(2S)-1-ethoxypropan-2-yl] 4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate

[(2S)-1-ethoxypropan-2-yl] 4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate (PubChem CID 99831670) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is [(2S)-1-ethoxypropan-2-yl] 4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-ethoxypropan-2-yl] 4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
PubChem CID99831670
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name[(2S)-1-ethoxypropan-2-yl] 4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCCOC[C@H](C)OC(=O)c1cnn2c1CCCC2
InChIInChI=1S/C13H20N2O3/c1-3-17-9-10(2)18-13(16)11-8-14-15-7-5-4-6-12(11)15/h8,10H,3-7,9H2,1-2H3/t10-/m0/s1
InChIKeyCJJQXBGLZNLQLQ-JTQLQIEISA-N
XLogP1.80
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-ethoxypropan-2-yl] 4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The IUPAC name of [(2S)-1-ethoxypropan-2-yl] 4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate (CID 99831670) is [(2S)-1-ethoxypropan-2-yl] 4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate.
What is the SMILES notation for [(2S)-1-ethoxypropan-2-yl] 4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The canonical SMILES for [(2S)-1-ethoxypropan-2-yl] 4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate is CCOC[C@H](C)OC(=O)c1cnn2c1CCCC2.
What is the InChIKey of [(2S)-1-ethoxypropan-2-yl] 4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The InChIKey is CJJQXBGLZNLQLQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-17-9-10(2)18-13(16)11-8-14-15-7-5-4-6-12(11)15/h8,10H,3-7,9H2,1-2H3/t10-/m0/s1.
What are the key properties of [(2S)-1-ethoxypropan-2-yl] 4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
[(2S)-1-ethoxypropan-2-yl] 4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-ethoxypropan-2-yl] 4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate is sourced from PubChem (CID 99831670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).