1-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)oct-2-yn-1-one

C18H22N4O — CID 70802320

IUPAC1-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)oct-2-yn-1-one
SMILESCCCCCC#CC(=O)c1cnn2ccc(N3CCCC3)nc12
InChIInChI=1S/C18H22N4O/c1-2-3-4-5-6-9-16(23)15-14-19-22-13-10-17(20-18(15)22)21-11-7-8-12-21/h10,13-14H,2-5,7-8,11-12H2,1H3
InChIKeyWEFZQNGTKRDZJJ-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.10
Rot. Bonds5

About 1-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)oct-2-yn-1-one

1-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)oct-2-yn-1-one (PubChem CID 70802320) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)oct-2-yn-1-one.

Molecular Properties

Compound Name1-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)oct-2-yn-1-one
PubChem CID70802320
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name1-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)oct-2-yn-1-one
SMILESCCCCCC#CC(=O)c1cnn2ccc(N3CCCC3)nc12
InChIInChI=1S/C18H22N4O/c1-2-3-4-5-6-9-16(23)15-14-19-22-13-10-17(20-18(15)22)21-11-7-8-12-21/h10,13-14H,2-5,7-8,11-12H2,1H3
InChIKeyWEFZQNGTKRDZJJ-UHFFFAOYSA-N
XLogP3.10
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)oct-2-yn-1-one?
The IUPAC name of 1-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)oct-2-yn-1-one (CID 70802320) is 1-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)oct-2-yn-1-one.
What is the SMILES notation for 1-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)oct-2-yn-1-one?
The canonical SMILES for 1-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)oct-2-yn-1-one is CCCCCC#CC(=O)c1cnn2ccc(N3CCCC3)nc12.
What is the InChIKey of 1-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)oct-2-yn-1-one?
The InChIKey is WEFZQNGTKRDZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-2-3-4-5-6-9-16(23)15-14-19-22-13-10-17(20-18(15)22)21-11-7-8-12-21/h10,13-14H,2-5,7-8,11-12H2,1H3.
What are the key properties of 1-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)oct-2-yn-1-one?
1-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)oct-2-yn-1-one has a molecular weight of 310.40 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)oct-2-yn-1-one is sourced from PubChem (CID 70802320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).