azepan-1-yl-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone

C20H22Cl2N4O — CID 135843701

About azepan-1-yl-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone

azepan-1-yl-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone (PubChem CID 135843701) has the molecular formula C20H22Cl2N4O and a molecular weight of 405.33 g/mol. Its IUPAC name is azepan-1-yl-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone.

Molecular Properties

• Compound Name: azepan-1-yl-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
• PubChem CID: 135843701
• Molecular Formula: C20H22Cl2N4O
• Molecular Weight: 405.33 g/mol
• Exact Mass: 404.12
• IUPAC Name: azepan-1-yl-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
• SMILES: CC1=C(C(=O)N2CCCCCC2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
• InChI: InChI=1S/C20H22Cl2N4O/c1-13-18(20(27)25-10-4-2-3-5-11-25)19(26-17(24-13)8-9-23-26)14-6-7-15(21)16(22)12-14/h6-9,12,19,24H,2-5,10-11H2,1H3
• InChIKey: YNWVOIRHEAMLEP-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.33
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?

The IUPAC name of azepan-1-yl-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone (CID 135843701) is azepan-1-yl-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone.

What is the SMILES notation for azepan-1-yl-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?

The canonical SMILES for azepan-1-yl-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone is CC1=C(C(=O)N2CCCCCC2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1.

What is the InChIKey of azepan-1-yl-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?

The InChIKey is YNWVOIRHEAMLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O/c1-13-18(20(27)25-10-4-2-3-5-11-25)19(26-17(24-13)8-9-23-26)14-6-7-15(21)16(22)12-14/h6-9,12,19,24H,2-5,10-11H2,1H3.

What are the key properties of azepan-1-yl-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?

azepan-1-yl-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone has a molecular weight of 405.33 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for azepan-1-yl-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone is sourced from PubChem (CID 135843701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).