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

C18H17N3O4 — CID 94566157

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

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(furan-2-yl)ethyl]-1H-pyrazole-4-carboxamide (PubChem CID 94566157) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(furan-2-yl)ethyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(furan-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• PubChem CID: 94566157
• Molecular Formula: C18H17N3O4
• Molecular Weight: 339.35 g/mol
• Exact Mass: 339.12
• IUPAC Name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(furan-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• SMILES: C[C@H](NC(=O)c1cn[nH]c1-c1ccc2c(c1)OCCO2)c1ccco1
• InChI: InChI=1S/C18H17N3O4/c1-11(14-3-2-6-23-14)20-18(22)13-10-19-21-17(13)12-4-5-15-16(9-12)25-8-7-24-15/h2-6,9-11H,7-8H2,1H3,(H,19,21)(H,20,22)/t11-/m0/s1
• InChIKey: QMAFHSQAFIHQNW-NSHDSACASA-N
• XLogP: 2.93
• TPSA: 89.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.35
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(furan-2-yl)ethyl]-1H-pyrazole-4-carboxamide (CID 94566157) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(furan-2-yl)ethyl]-1H-pyrazole-4-carboxamide.

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

The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(furan-2-yl)ethyl]-1H-pyrazole-4-carboxamide is C[C@H](NC(=O)c1cn[nH]c1-c1ccc2c(c1)OCCO2)c1ccco1.

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

The InChIKey is QMAFHSQAFIHQNW-NSHDSACASA-N. The full InChI is InChI=1S/C18H17N3O4/c1-11(14-3-2-6-23-14)20-18(22)13-10-19-21-17(13)12-4-5-15-16(9-12)25-8-7-24-15/h2-6,9-11H,7-8H2,1H3,(H,19,21)(H,20,22)/t11-/m0/s1.

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

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(furan-2-yl)ethyl]-1H-pyrazole-4-carboxamide has a molecular weight of 339.35 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(furan-2-yl)ethyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 94566157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).