4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide

C17H18BrN7O5 — CID 19567901

About 4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide

4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide (PubChem CID 19567901) has the molecular formula C17H18BrN7O5 and a molecular weight of 480.28 g/mol. Its IUPAC name is 4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
• PubChem CID: 19567901
• Molecular Formula: C17H18BrN7O5
• Molecular Weight: 480.28 g/mol
• Exact Mass: 479.06
• IUPAC Name: 4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
• SMILES: CCn1cc(NC(=O)CCn2cc(Br)c([N+](=O)[O-])n2)c(C(=O)NCc2ccco2)n1
• InChI: InChI=1S/C17H18BrN7O5/c1-2-23-10-13(15(21-23)17(27)19-8-11-4-3-7-30-11)20-14(26)5-6-24-9-12(18)16(22-24)25(28)29/h3-4,7,9-10H,2,5-6,8H2,1H3,(H,19,27)(H,20,26)
• InChIKey: BAFSDLNYALZQDY-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 150.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.28
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
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-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide?

The IUPAC name of 4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide (CID 19567901) is 4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide.

What is the SMILES notation for 4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide?

The canonical SMILES for 4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide is CCn1cc(NC(=O)CCn2cc(Br)c([N+](=O)[O-])n2)c(C(=O)NCc2ccco2)n1.

What is the InChIKey of 4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide?

The InChIKey is BAFSDLNYALZQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN7O5/c1-2-23-10-13(15(21-23)17(27)19-8-11-4-3-7-30-11)20-14(26)5-6-24-9-12(18)16(22-24)25(28)29/h3-4,7,9-10H,2,5-6,8H2,1H3,(H,19,27)(H,20,26).

What are the key properties of 4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide?

4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 480.28 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19567901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).