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

C29H20ClN3O5 — CID 4273295

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

[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate (PubChem CID 4273295) has the molecular formula C29H20ClN3O5 and a molecular weight of 525.95 g/mol. Its IUPAC name is [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
• PubChem CID: 4273295
• Molecular Formula: C29H20ClN3O5
• Molecular Weight: 525.95 g/mol
• Exact Mass: 525.11
• IUPAC Name: [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
• SMILES: O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1cc(-c2ccco2)nc2ccccc12
• InChI: InChI=1S/C29H20ClN3O5/c30-19-11-9-18(10-12-19)23-16-25(27-8-4-14-37-27)33(32-23)28(34)17-38-29(35)21-15-24(26-7-3-13-36-26)31-22-6-2-1-5-20(21)22/h1-15,25H,16-17H2
• InChIKey: SEWOUZVQKXCPHC-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 98.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.95
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate (CID 4273295) is [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate.

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

The canonical SMILES for [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate is O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1cc(-c2ccco2)nc2ccccc12.

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

The InChIKey is SEWOUZVQKXCPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClN3O5/c30-19-11-9-18(10-12-19)23-16-25(27-8-4-14-37-27)33(32-23)28(34)17-38-29(35)21-15-24(26-7-3-13-36-26)31-22-6-2-1-5-20(21)22/h1-15,25H,16-17H2.

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

[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate has a molecular weight of 525.95 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 4273295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).