ethyl 2-[4-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]butanoylamino]acetate

C31H33N5O4 — CID 22629256

About ethyl 2-[4-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]butanoylamino]acetate

ethyl 2-[4-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]butanoylamino]acetate (PubChem CID 22629256) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is ethyl 2-[4-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]butanoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]butanoylamino]acetate
• PubChem CID: 22629256
• Molecular Formula: C31H33N5O4
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.25
• IUPAC Name: ethyl 2-[4-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]butanoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)CCCC1=C(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)CCCC1
• InChI: InChI=1S/C31H33N5O4/c1-2-40-29(39)21-32-27(37)17-10-14-22-11-6-7-15-25(22)36-28(38)19-18-24(33-36)30-26-16-8-9-20-35(26)34-31(30)23-12-4-3-5-13-23/h3-5,8-9,12-13,16,18-20H,2,6-7,10-11,14-15,17,21H2,1H3,(H,32,37)
• InChIKey: MJFCNLWQUDFTOG-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 107.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]butanoylamino]acetate?

The IUPAC name of ethyl 2-[4-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]butanoylamino]acetate (CID 22629256) is ethyl 2-[4-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]butanoylamino]acetate.

What is the SMILES notation for ethyl 2-[4-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]butanoylamino]acetate?

The canonical SMILES for ethyl 2-[4-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]butanoylamino]acetate is CCOC(=O)CNC(=O)CCCC1=C(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)CCCC1.

What is the InChIKey of ethyl 2-[4-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]butanoylamino]acetate?

The InChIKey is MJFCNLWQUDFTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-2-40-29(39)21-32-27(37)17-10-14-22-11-6-7-15-25(22)36-28(38)19-18-24(33-36)30-26-16-8-9-20-35(26)34-31(30)23-12-4-3-5-13-23/h3-5,8-9,12-13,16,18-20H,2,6-7,10-11,14-15,17,21H2,1H3,(H,32,37).

What are the key properties of ethyl 2-[4-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]butanoylamino]acetate?

ethyl 2-[4-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]butanoylamino]acetate has a molecular weight of 539.64 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]butanoylamino]acetate is sourced from PubChem (CID 22629256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).