1,3-benzodioxol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

C20H20N6O3 — CID 70703906

About 1,3-benzodioxol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 70703906) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: 1,3-benzodioxol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
• PubChem CID: 70703906
• Molecular Formula: C20H20N6O3
• Molecular Weight: 392.42 g/mol
• Exact Mass: 392.16
• IUPAC Name: 1,3-benzodioxol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
• SMILES: Cc1ccn(-c2cc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)ncn2)n1
• InChI: InChI=1S/C20H20N6O3/c1-14-4-5-26(23-14)19-11-18(21-12-22-19)24-6-8-25(9-7-24)20(27)15-2-3-16-17(10-15)29-13-28-16/h2-5,10-12H,6-9,13H2,1H3
• InChIKey: MMVZXJVYUMWPHI-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 85.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.42
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?

The IUPAC name of 1,3-benzodioxol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 70703906) is 1,3-benzodioxol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.

What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?

The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1ccn(-c2cc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)ncn2)n1.

What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?

The InChIKey is MMVZXJVYUMWPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3/c1-14-4-5-26(23-14)19-11-18(21-12-22-19)24-6-8-25(9-7-24)20(27)15-2-3-16-17(10-15)29-13-28-16/h2-5,10-12H,6-9,13H2,1H3.

What are the key properties of 1,3-benzodioxol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?

1,3-benzodioxol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 392.42 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 70703906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).