5-(azepan-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

C17H19N5O — CID 59355040

IUPAC5-(azepan-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccccc3)c2ncn1N1CCCCCC1
InChIInChI=1S/C17H19N5O/c23-17-15-12-19-22(14-8-4-3-5-9-14)16(15)18-13-21(17)20-10-6-1-2-7-11-20/h3-5,8-9,12-13H,1-2,6-7,10-11H2
InChIKeyPKINMLREFLGTDT-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.09
Rot. Bonds2

About 5-(azepan-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

5-(azepan-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 59355040) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 5-(azepan-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(azepan-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID59355040
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name5-(azepan-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccccc3)c2ncn1N1CCCCCC1
InChIInChI=1S/C17H19N5O/c23-17-15-12-19-22(14-8-4-3-5-9-14)16(15)18-13-21(17)20-10-6-1-2-7-11-20/h3-5,8-9,12-13H,1-2,6-7,10-11H2
InChIKeyPKINMLREFLGTDT-UHFFFAOYSA-N
XLogP2.09
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(azepan-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (CID 59355040) is 5-(azepan-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(azepan-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(azepan-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cnn(-c3ccccc3)c2ncn1N1CCCCCC1.
What is the InChIKey of 5-(azepan-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is PKINMLREFLGTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c23-17-15-12-19-22(14-8-4-3-5-9-14)16(15)18-13-21(17)20-10-6-1-2-7-11-20/h3-5,8-9,12-13H,1-2,6-7,10-11H2.
What are the key properties of 5-(azepan-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
5-(azepan-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 309.37 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 59355040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).