5-[2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C21H17FN6O — CID 46973405

IUPAC5-[2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(Cc1cc(=O)n2[nH]cc(-c3ccc(F)cc3)c2n1)n1nnc2ccccc21
InChIInChI=1S/C21H17FN6O/c1-13(27-19-5-3-2-4-18(19)25-26-27)10-16-11-20(29)28-21(24-16)17(12-23-28)14-6-8-15(22)9-7-14/h2-9,11-13,23H,10H2,1H3
InChIKeyYBYITWVWCRAYFZ-UHFFFAOYSA-N
MW388.41 g/mol
LogP3.38
Rot. Bonds4

About 5-[2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-[2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 46973405) has the molecular formula C21H17FN6O and a molecular weight of 388.41 g/mol. Its IUPAC name is 5-[2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID46973405
Molecular FormulaC21H17FN6O
Molecular Weight388.41 g/mol
Exact Mass388.14
IUPAC Name5-[2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(Cc1cc(=O)n2[nH]cc(-c3ccc(F)cc3)c2n1)n1nnc2ccccc21
InChIInChI=1S/C21H17FN6O/c1-13(27-19-5-3-2-4-18(19)25-26-27)10-16-11-20(29)28-21(24-16)17(12-23-28)14-6-8-15(22)9-7-14/h2-9,11-13,23H,10H2,1H3
InChIKeyYBYITWVWCRAYFZ-UHFFFAOYSA-N
XLogP3.38
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 46973405) is 5-[2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC(Cc1cc(=O)n2[nH]cc(-c3ccc(F)cc3)c2n1)n1nnc2ccccc21.
What is the InChIKey of 5-[2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is YBYITWVWCRAYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O/c1-13(27-19-5-3-2-4-18(19)25-26-27)10-16-11-20(29)28-21(24-16)17(12-23-28)14-6-8-15(22)9-7-14/h2-9,11-13,23H,10H2,1H3.
What are the key properties of 5-[2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 388.41 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 46973405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).