[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(furan-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone

C26H23N5O6 — CID 1053929

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(furan-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(furan-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone (PubChem CID 1053929) has the molecular formula C26H23N5O6 and a molecular weight of 501.50 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(furan-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone.

Molecular Properties

• Compound Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(furan-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone
• PubChem CID: 1053929
• Molecular Formula: C26H23N5O6
• Molecular Weight: 501.50 g/mol
• Exact Mass: 501.16
• IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(furan-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone
• SMILES: O=C(c1cc(-c2ccco2)nn1-c1cccc([N+](=O)[O-])c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C26H23N5O6/c32-26(29-10-8-28(9-11-29)16-18-6-7-24-25(13-18)37-17-36-24)22-15-21(23-5-2-12-35-23)27-30(22)19-3-1-4-20(14-19)31(33)34/h1-7,12-15H,8-11,16-17H2
• InChIKey: LTVIWVAHQHRICT-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 116.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.50
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(furan-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone?

The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(furan-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone (CID 1053929) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(furan-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone.

What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(furan-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone?

The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(furan-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone is O=C(c1cc(-c2ccco2)nn1-c1cccc([N+](=O)[O-])c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(furan-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone?

The InChIKey is LTVIWVAHQHRICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O6/c32-26(29-10-8-28(9-11-29)16-18-6-7-24-25(13-18)37-17-36-24)22-15-21(23-5-2-12-35-23)27-30(22)19-3-1-4-20(14-19)31(33)34/h1-7,12-15H,8-11,16-17H2.

What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(furan-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone?

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(furan-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone has a molecular weight of 501.50 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(furan-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 1053929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).