[(2S)-pent-4-yn-2-yl] 1-ethylpyrazole-4-carboxylate

C11H14N2O2 — CID 96534904

IUPAC[(2S)-pent-4-yn-2-yl] 1-ethylpyrazole-4-carboxylate
SMILESC#CC[C@H](C)OC(=O)c1cnn(CC)c1
InChIInChI=1S/C11H14N2O2/c1-4-6-9(3)15-11(14)10-7-12-13(5-2)8-10/h1,7-9H,5-6H2,2-3H3/t9-/m0/s1
InChIKeyUKLVLUMTDUTRTG-VIFPVBQESA-N
MW206.24 g/mol
LogP1.47
Rot. Bonds4

About [(2S)-pent-4-yn-2-yl] 1-ethylpyrazole-4-carboxylate

[(2S)-pent-4-yn-2-yl] 1-ethylpyrazole-4-carboxylate (PubChem CID 96534904) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is [(2S)-pent-4-yn-2-yl] 1-ethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-pent-4-yn-2-yl] 1-ethylpyrazole-4-carboxylate
PubChem CID96534904
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name[(2S)-pent-4-yn-2-yl] 1-ethylpyrazole-4-carboxylate
SMILESC#CC[C@H](C)OC(=O)c1cnn(CC)c1
InChIInChI=1S/C11H14N2O2/c1-4-6-9(3)15-11(14)10-7-12-13(5-2)8-10/h1,7-9H,5-6H2,2-3H3/t9-/m0/s1
InChIKeyUKLVLUMTDUTRTG-VIFPVBQESA-N
XLogP1.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-pent-4-yn-2-yl] 1-ethylpyrazole-4-carboxylate?
The IUPAC name of [(2S)-pent-4-yn-2-yl] 1-ethylpyrazole-4-carboxylate (CID 96534904) is [(2S)-pent-4-yn-2-yl] 1-ethylpyrazole-4-carboxylate.
What is the SMILES notation for [(2S)-pent-4-yn-2-yl] 1-ethylpyrazole-4-carboxylate?
The canonical SMILES for [(2S)-pent-4-yn-2-yl] 1-ethylpyrazole-4-carboxylate is C#CC[C@H](C)OC(=O)c1cnn(CC)c1.
What is the InChIKey of [(2S)-pent-4-yn-2-yl] 1-ethylpyrazole-4-carboxylate?
The InChIKey is UKLVLUMTDUTRTG-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N2O2/c1-4-6-9(3)15-11(14)10-7-12-13(5-2)8-10/h1,7-9H,5-6H2,2-3H3/t9-/m0/s1.
What are the key properties of [(2S)-pent-4-yn-2-yl] 1-ethylpyrazole-4-carboxylate?
[(2S)-pent-4-yn-2-yl] 1-ethylpyrazole-4-carboxylate has a molecular weight of 206.24 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-pent-4-yn-2-yl] 1-ethylpyrazole-4-carboxylate is sourced from PubChem (CID 96534904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).