3-(1,3-benzoxazol-2-yl)-5-(1-ethylindazol-5-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C22H16N6O2 — CID 90111435

IUPAC3-(1,3-benzoxazol-2-yl)-5-(1-ethylindazol-5-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCn1ncc2cc(-c3cc(=O)n4[nH]cc(-c5nc6ccccc6o5)c4n3)ccc21
InChIInChI=1S/C22H16N6O2/c1-2-27-18-8-7-13(9-14(18)11-23-27)17-10-20(29)28-21(25-17)15(12-24-28)22-26-16-5-3-4-6-19(16)30-22/h3-12,24H,2H2,1H3
InChIKeyXIVFGJBCLQGLSA-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.87
Rot. Bonds3

About 3-(1,3-benzoxazol-2-yl)-5-(1-ethylindazol-5-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-(1,3-benzoxazol-2-yl)-5-(1-ethylindazol-5-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 90111435) has the molecular formula C22H16N6O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-5-(1-ethylindazol-5-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-5-(1-ethylindazol-5-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID90111435
Molecular FormulaC22H16N6O2
Molecular Weight396.41 g/mol
Exact Mass396.13
IUPAC Name3-(1,3-benzoxazol-2-yl)-5-(1-ethylindazol-5-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCn1ncc2cc(-c3cc(=O)n4[nH]cc(-c5nc6ccccc6o5)c4n3)ccc21
InChIInChI=1S/C22H16N6O2/c1-2-27-18-8-7-13(9-14(18)11-23-27)17-10-20(29)28-21(25-17)15(12-24-28)22-26-16-5-3-4-6-19(16)30-22/h3-12,24H,2H2,1H3
InChIKeyXIVFGJBCLQGLSA-UHFFFAOYSA-N
XLogP3.87
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-5-(1-ethylindazol-5-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-5-(1-ethylindazol-5-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 90111435) is 3-(1,3-benzoxazol-2-yl)-5-(1-ethylindazol-5-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-5-(1-ethylindazol-5-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-5-(1-ethylindazol-5-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is CCn1ncc2cc(-c3cc(=O)n4[nH]cc(-c5nc6ccccc6o5)c4n3)ccc21.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-5-(1-ethylindazol-5-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XIVFGJBCLQGLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O2/c1-2-27-18-8-7-13(9-14(18)11-23-27)17-10-20(29)28-21(25-17)15(12-24-28)22-26-16-5-3-4-6-19(16)30-22/h3-12,24H,2H2,1H3.
What are the key properties of 3-(1,3-benzoxazol-2-yl)-5-(1-ethylindazol-5-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(1,3-benzoxazol-2-yl)-5-(1-ethylindazol-5-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 396.41 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-5-(1-ethylindazol-5-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 90111435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).