[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-4-carboxylate

C21H15Cl2N3O4 — CID 41169406

About [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-4-carboxylate

[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-4-carboxylate (PubChem CID 41169406) has the molecular formula C21H15Cl2N3O4 and a molecular weight of 444.27 g/mol. Its IUPAC name is [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-4-carboxylate.

Molecular Properties

• Compound Name: [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-4-carboxylate
• PubChem CID: 41169406
• Molecular Formula: C21H15Cl2N3O4
• Molecular Weight: 444.27 g/mol
• Exact Mass: 443.04
• IUPAC Name: [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-4-carboxylate
• SMILES: O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)c1ccnc(Cl)c1
• InChI: InChI=1S/C21H15Cl2N3O4/c22-15-5-3-13(4-6-15)16-11-17(18-2-1-9-29-18)26(25-16)20(27)12-30-21(28)14-7-8-24-19(23)10-14/h1-10,17H,11-12H2/t17-/m1/s1
• InChIKey: QHUFVTJOAOIMPA-QGZVFWFLSA-N
• XLogP: 4.52
• TPSA: 85.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.27
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-4-carboxylate?

The IUPAC name of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-4-carboxylate (CID 41169406) is [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-4-carboxylate.

What is the SMILES notation for [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-4-carboxylate?

The canonical SMILES for [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-4-carboxylate is O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)c1ccnc(Cl)c1.

What is the InChIKey of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-4-carboxylate?

The InChIKey is QHUFVTJOAOIMPA-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H15Cl2N3O4/c22-15-5-3-13(4-6-15)16-11-17(18-2-1-9-29-18)26(25-16)20(27)12-30-21(28)14-7-8-24-19(23)10-14/h1-10,17H,11-12H2/t17-/m1/s1.

What are the key properties of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-4-carboxylate?

[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-4-carboxylate has a molecular weight of 444.27 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-4-carboxylate is sourced from PubChem (CID 41169406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).