acetylene;ethyl 5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate

C15H18N4O2 — CID 142589568

IUPACacetylene;ethyl 5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESC#C.CCOC(=O)c1cnn2ccc(N3CCCC3)nc12
InChIInChI=1S/C13H16N4O2.C2H2/c1-2-19-13(18)10-9-14-17-8-5-11(15-12(10)17)16-6-3-4-7-16;1-2/h5,8-9H,2-4,6-7H2,1H3;1-2H
InChIKeyPSWASGCLWXPFBF-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.76
Rot. Bonds3

About acetylene;ethyl 5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate

acetylene;ethyl 5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 142589568) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is acetylene;ethyl 5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameacetylene;ethyl 5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID142589568
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Nameacetylene;ethyl 5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESC#C.CCOC(=O)c1cnn2ccc(N3CCCC3)nc12
InChIInChI=1S/C13H16N4O2.C2H2/c1-2-19-13(18)10-9-14-17-8-5-11(15-12(10)17)16-6-3-4-7-16;1-2/h5,8-9H,2-4,6-7H2,1H3;1-2H
InChIKeyPSWASGCLWXPFBF-UHFFFAOYSA-N
XLogP1.76
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 acetylene;ethyl 5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of acetylene;ethyl 5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 142589568) is acetylene;ethyl 5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for acetylene;ethyl 5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for acetylene;ethyl 5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate is C#C.CCOC(=O)c1cnn2ccc(N3CCCC3)nc12.
What is the InChIKey of acetylene;ethyl 5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is PSWASGCLWXPFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2.C2H2/c1-2-19-13(18)10-9-14-17-8-5-11(15-12(10)17)16-6-3-4-7-16;1-2/h5,8-9H,2-4,6-7H2,1H3;1-2H.
What are the key properties of acetylene;ethyl 5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
acetylene;ethyl 5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethyl 5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 142589568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).