5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide

C22H22N4O5 — CID 24660721

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide (PubChem CID 24660721) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide
• PubChem CID: 24660721
• Molecular Formula: C22H22N4O5
• Molecular Weight: 422.44 g/mol
• Exact Mass: 422.16
• IUPAC Name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide
• SMILES: O=C(NC1CCN(C(=O)c2ccoc2)CC1)c1cn[nH]c1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H22N4O5/c27-21(24-16-3-6-26(7-4-16)22(28)15-5-8-29-13-15)17-12-23-25-20(17)14-1-2-18-19(11-14)31-10-9-30-18/h1-2,5,8,11-13,16H,3-4,6-7,9-10H2,(H,23,25)(H,24,27)
• InChIKey: XRXULKOXYQBKGI-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 109.69 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	422.44
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide?

The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide (CID 24660721) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide.

What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide?

The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide is O=C(NC1CCN(C(=O)c2ccoc2)CC1)c1cn[nH]c1-c1ccc2c(c1)OCCO2.

What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide?

The InChIKey is XRXULKOXYQBKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c27-21(24-16-3-6-26(7-4-16)22(28)15-5-8-29-13-15)17-12-23-25-20(17)14-1-2-18-19(11-14)31-10-9-30-18/h1-2,5,8,11-13,16H,3-4,6-7,9-10H2,(H,23,25)(H,24,27).

What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide?

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide has a molecular weight of 422.44 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 24660721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).