5-(4-ethylhexan-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C14H21N3O — CID 71167565

IUPAC5-(4-ethylhexan-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCC(CC)C(CC)c1cc(=O)n2[nH]ccc2n1
InChIInChI=1S/C14H21N3O/c1-4-10(5-2)11(6-3)12-9-14(18)17-13(16-12)7-8-15-17/h7-11,15H,4-6H2,1-3H3
InChIKeyINZLLGWCHIGYKU-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.95
Rot. Bonds5

About 5-(4-ethylhexan-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-(4-ethylhexan-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 71167565) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 5-(4-ethylhexan-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(4-ethylhexan-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID71167565
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name5-(4-ethylhexan-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCC(CC)C(CC)c1cc(=O)n2[nH]ccc2n1
InChIInChI=1S/C14H21N3O/c1-4-10(5-2)11(6-3)12-9-14(18)17-13(16-12)7-8-15-17/h7-11,15H,4-6H2,1-3H3
InChIKeyINZLLGWCHIGYKU-UHFFFAOYSA-N
XLogP2.95
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylhexan-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(4-ethylhexan-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 71167565) is 5-(4-ethylhexan-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(4-ethylhexan-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(4-ethylhexan-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is CCC(CC)C(CC)c1cc(=O)n2[nH]ccc2n1.
What is the InChIKey of 5-(4-ethylhexan-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is INZLLGWCHIGYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-4-10(5-2)11(6-3)12-9-14(18)17-13(16-12)7-8-15-17/h7-11,15H,4-6H2,1-3H3.
What are the key properties of 5-(4-ethylhexan-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(4-ethylhexan-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 247.34 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylhexan-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 71167565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).