2,5-ditert-butyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C14H21N3O — CID 113433933

IUPAC2,5-ditert-butyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)c1cc(=O)n2[nH]c(C(C)(C)C)cc2n1
InChIInChI=1S/C14H21N3O/c1-13(2,3)9-8-12(18)17-11(15-9)7-10(16-17)14(4,5)6/h7-8,16H,1-6H3
InChIKeyVRJHZCBZELMHKB-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.62
Rot. Bonds

About 2,5-ditert-butyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

2,5-ditert-butyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 113433933) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 2,5-ditert-butyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2,5-ditert-butyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID113433933
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name2,5-ditert-butyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)c1cc(=O)n2[nH]c(C(C)(C)C)cc2n1
InChIInChI=1S/C14H21N3O/c1-13(2,3)9-8-12(18)17-11(15-9)7-10(16-17)14(4,5)6/h7-8,16H,1-6H3
InChIKeyVRJHZCBZELMHKB-UHFFFAOYSA-N
XLogP2.62
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2,5-ditert-butyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 113433933) is 2,5-ditert-butyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2,5-ditert-butyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2,5-ditert-butyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC(C)(C)c1cc(=O)n2[nH]c(C(C)(C)C)cc2n1.
What is the InChIKey of 2,5-ditert-butyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is VRJHZCBZELMHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-13(2,3)9-8-12(18)17-11(15-9)7-10(16-17)14(4,5)6/h7-8,16H,1-6H3.
What are the key properties of 2,5-ditert-butyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2,5-ditert-butyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 247.34 g/mol, XLogP of 2.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 113433933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).