[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate

C19H18N4O7 — CID 23737273

About [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate (PubChem CID 23737273) has the molecular formula C19H18N4O7 and a molecular weight of 414.37 g/mol. Its IUPAC name is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate.

Molecular Properties

• Compound Name: [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
• PubChem CID: 23737273
• Molecular Formula: C19H18N4O7
• Molecular Weight: 414.37 g/mol
• Exact Mass: 414.12
• IUPAC Name: [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
• SMILES: Cc1c(NC(=O)C(C)OC(=O)c2ccc([N+](=O)[O-])o2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C19H18N4O7/c1-11-16(18(25)22(21(11)3)13-7-5-4-6-8-13)20-17(24)12(2)29-19(26)14-9-10-15(30-14)23(27)28/h4-10,12H,1-3H3,(H,20,24)
• InChIKey: UUNPYCFCGQXPMJ-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 138.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.37
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
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 [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?

The IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate (CID 23737273) is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate.

What is the SMILES notation for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?

The canonical SMILES for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate is Cc1c(NC(=O)C(C)OC(=O)c2ccc([N+](=O)[O-])o2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?

The InChIKey is UUNPYCFCGQXPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O7/c1-11-16(18(25)22(21(11)3)13-7-5-4-6-8-13)20-17(24)12(2)29-19(26)14-9-10-15(30-14)23(27)28/h4-10,12H,1-3H3,(H,20,24).

What are the key properties of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate has a molecular weight of 414.37 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 23737273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).