N-tert-butyl-2-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]acetamide

C22H29N5O4 — CID 24641860

About N-tert-butyl-2-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]acetamide

N-tert-butyl-2-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]acetamide (PubChem CID 24641860) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]acetamide
• PubChem CID: 24641860
• Molecular Formula: C22H29N5O4
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.22
• IUPAC Name: N-tert-butyl-2-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]acetamide
• SMILES: CC(C)(C)NC(=O)CN1CCN(C(=O)c2cn[nH]c2-c2ccc3c(c2)OCCO3)CC1
• InChI: InChI=1S/C22H29N5O4/c1-22(2,3)24-19(28)14-26-6-8-27(9-7-26)21(29)16-13-23-25-20(16)15-4-5-17-18(12-15)31-11-10-30-17/h4-5,12-13H,6-11,14H2,1-3H3,(H,23,25)(H,24,28)
• InChIKey: OPVCPENPLIMEBW-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 99.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]acetamide?

The IUPAC name of N-tert-butyl-2-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]acetamide (CID 24641860) is N-tert-butyl-2-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-tert-butyl-2-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]acetamide?

The canonical SMILES for N-tert-butyl-2-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]acetamide is CC(C)(C)NC(=O)CN1CCN(C(=O)c2cn[nH]c2-c2ccc3c(c2)OCCO3)CC1.

What is the InChIKey of N-tert-butyl-2-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]acetamide?

The InChIKey is OPVCPENPLIMEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-22(2,3)24-19(28)14-26-6-8-27(9-7-26)21(29)16-13-23-25-20(16)15-4-5-17-18(12-15)31-11-10-30-17/h4-5,12-13H,6-11,14H2,1-3H3,(H,23,25)(H,24,28).

What are the key properties of N-tert-butyl-2-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]acetamide?

N-tert-butyl-2-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]acetamide has a molecular weight of 427.51 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 24641860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).