ethyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyrazole-4-carboxylate

C13H15N3O3 — CID 168500520

IUPACethyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyrazole-4-carboxylate
SMILESC#CC1CC(=O)N(c2n[nH]c(C)c2C(=O)OCC)C1
InChIInChI=1S/C13H15N3O3/c1-4-9-6-10(17)16(7-9)12-11(8(3)14-15-12)13(18)19-5-2/h1,9H,5-7H2,2-3H3,(H,14,15)
InChIKeyZSUJLCIVLPQYNG-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.88
Rot. Bonds3

About ethyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyrazole-4-carboxylate

ethyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyrazole-4-carboxylate (PubChem CID 168500520) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyrazole-4-carboxylate
PubChem CID168500520
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Nameethyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyrazole-4-carboxylate
SMILESC#CC1CC(=O)N(c2n[nH]c(C)c2C(=O)OCC)C1
InChIInChI=1S/C13H15N3O3/c1-4-9-6-10(17)16(7-9)12-11(8(3)14-15-12)13(18)19-5-2/h1,9H,5-7H2,2-3H3,(H,14,15)
InChIKeyZSUJLCIVLPQYNG-UHFFFAOYSA-N
XLogP0.88
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.88
H-Bond Donors ≤ 51
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 ethyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyrazole-4-carboxylate (CID 168500520) is ethyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyrazole-4-carboxylate is C#CC1CC(=O)N(c2n[nH]c(C)c2C(=O)OCC)C1.
What is the InChIKey of ethyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyrazole-4-carboxylate?
The InChIKey is ZSUJLCIVLPQYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-4-9-6-10(17)16(7-9)12-11(8(3)14-15-12)13(18)19-5-2/h1,9H,5-7H2,2-3H3,(H,14,15).
What are the key properties of ethyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyrazole-4-carboxylate?
ethyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyrazole-4-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 168500520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).