1-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone

C23H26N4O4 — CID 110224827

About 1-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone

1-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone (PubChem CID 110224827) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
• PubChem CID: 110224827
• Molecular Formula: C23H26N4O4
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.20
• IUPAC Name: 1-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
• SMILES: COc1cc(CC(=O)N2CCCC2c2[nH]ncc2-c2ccncc2)cc(OC)c1OC
• InChI: InChI=1S/C23H26N4O4/c1-29-19-11-15(12-20(30-2)23(19)31-3)13-21(28)27-10-4-5-18(27)22-17(14-25-26-22)16-6-8-24-9-7-16/h6-9,11-12,14,18H,4-5,10,13H2,1-3H3,(H,25,26)
• InChIKey: KHDNZDVRMBLTFR-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?

The IUPAC name of 1-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone (CID 110224827) is 1-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone.

What is the SMILES notation for 1-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?

The canonical SMILES for 1-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone is COc1cc(CC(=O)N2CCCC2c2[nH]ncc2-c2ccncc2)cc(OC)c1OC.

What is the InChIKey of 1-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?

The InChIKey is KHDNZDVRMBLTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-29-19-11-15(12-20(30-2)23(19)31-3)13-21(28)27-10-4-5-18(27)22-17(14-25-26-22)16-6-8-24-9-7-16/h6-9,11-12,14,18H,4-5,10,13H2,1-3H3,(H,25,26).

What are the key properties of 1-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?

1-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone has a molecular weight of 422.49 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone is sourced from PubChem (CID 110224827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).