2-[2-(azepan-1-yl)ethyl]-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one

C25H27N5O — CID 10982551

IUPAC2-[2-(azepan-1-yl)ethyl]-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one
SMILESO=c1ccc(-c2c(-c3ccccc3)nn3ccccc23)nn1CCN1CCCCCC1
InChIInChI=1S/C25H27N5O/c31-23-14-13-21(26-30(23)19-18-28-15-7-1-2-8-16-28)24-22-12-6-9-17-29(22)27-25(24)20-10-4-3-5-11-20/h3-6,9-14,17H,1-2,7-8,15-16,18-19H2
InChIKeyVIEBQYKBGSBXHW-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.10
Rot. Bonds5

About 2-[2-(azepan-1-yl)ethyl]-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one

2-[2-(azepan-1-yl)ethyl]-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one (PubChem CID 10982551) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethyl]-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethyl]-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one
PubChem CID10982551
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name2-[2-(azepan-1-yl)ethyl]-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one
SMILESO=c1ccc(-c2c(-c3ccccc3)nn3ccccc23)nn1CCN1CCCCCC1
InChIInChI=1S/C25H27N5O/c31-23-14-13-21(26-30(23)19-18-28-15-7-1-2-8-16-28)24-22-12-6-9-17-29(22)27-25(24)20-10-4-3-5-11-20/h3-6,9-14,17H,1-2,7-8,15-16,18-19H2
InChIKeyVIEBQYKBGSBXHW-UHFFFAOYSA-N
XLogP4.10
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethyl]-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one?
The IUPAC name of 2-[2-(azepan-1-yl)ethyl]-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one (CID 10982551) is 2-[2-(azepan-1-yl)ethyl]-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethyl]-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one?
The canonical SMILES for 2-[2-(azepan-1-yl)ethyl]-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one is O=c1ccc(-c2c(-c3ccccc3)nn3ccccc23)nn1CCN1CCCCCC1.
What is the InChIKey of 2-[2-(azepan-1-yl)ethyl]-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one?
The InChIKey is VIEBQYKBGSBXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c31-23-14-13-21(26-30(23)19-18-28-15-7-1-2-8-16-28)24-22-12-6-9-17-29(22)27-25(24)20-10-4-3-5-11-20/h3-6,9-14,17H,1-2,7-8,15-16,18-19H2.
What are the key properties of 2-[2-(azepan-1-yl)ethyl]-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one?
2-[2-(azepan-1-yl)ethyl]-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one has a molecular weight of 413.53 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)ethyl]-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one is sourced from PubChem (CID 10982551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).