1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methyl-3-nitroanilino)ethanone

C20H18N4O5 — CID 51183167

About 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methyl-3-nitroanilino)ethanone

1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methyl-3-nitroanilino)ethanone (PubChem CID 51183167) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methyl-3-nitroanilino)ethanone.

Molecular Properties

• Compound Name: 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methyl-3-nitroanilino)ethanone
• PubChem CID: 51183167
• Molecular Formula: C20H18N4O5
• Molecular Weight: 394.39 g/mol
• Exact Mass: 394.13
• IUPAC Name: 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methyl-3-nitroanilino)ethanone
• SMILES: Cc1c(NCC(=O)N2N=C(c3ccco3)CC2c2ccco2)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C20H18N4O5/c1-13-14(5-2-6-16(13)24(26)27)21-12-20(25)23-17(19-8-4-10-29-19)11-15(22-23)18-7-3-9-28-18/h2-10,17,21H,11-12H2,1H3
• InChIKey: BBIYABAPSAEHNA-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 114.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.39
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methyl-3-nitroanilino)ethanone?

The IUPAC name of 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methyl-3-nitroanilino)ethanone (CID 51183167) is 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methyl-3-nitroanilino)ethanone.

What is the SMILES notation for 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methyl-3-nitroanilino)ethanone?

The canonical SMILES for 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methyl-3-nitroanilino)ethanone is Cc1c(NCC(=O)N2N=C(c3ccco3)CC2c2ccco2)cccc1[N+](=O)[O-].

What is the InChIKey of 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methyl-3-nitroanilino)ethanone?

The InChIKey is BBIYABAPSAEHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5/c1-13-14(5-2-6-16(13)24(26)27)21-12-20(25)23-17(19-8-4-10-29-19)11-15(22-23)18-7-3-9-28-18/h2-10,17,21H,11-12H2,1H3.

What are the key properties of 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methyl-3-nitroanilino)ethanone?

1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methyl-3-nitroanilino)ethanone has a molecular weight of 394.39 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methyl-3-nitroanilino)ethanone is sourced from PubChem (CID 51183167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).