[2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate

C22H17ClN4O4 — CID 55540936

About [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate

[2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate (PubChem CID 55540936) has the molecular formula C22H17ClN4O4 and a molecular weight of 436.86 g/mol. Its IUPAC name is [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate
• PubChem CID: 55540936
• Molecular Formula: C22H17ClN4O4
• Molecular Weight: 436.86 g/mol
• Exact Mass: 436.09
• IUPAC Name: [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate
• SMILES: O=C(COC(=O)c1ccc(-n2cccn2)nc1)NCc1ccc(-c2ccc(Cl)cc2)o1
• InChI: InChI=1S/C22H17ClN4O4/c23-17-5-2-15(3-6-17)19-8-7-18(31-19)13-25-21(28)14-30-22(29)16-4-9-20(24-12-16)27-11-1-10-26-27/h1-12H,13-14H2,(H,25,28)
• InChIKey: LKLXROZODIZJED-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 99.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.86
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate?

The IUPAC name of [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate (CID 55540936) is [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate.

What is the SMILES notation for [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate?

The canonical SMILES for [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate is O=C(COC(=O)c1ccc(-n2cccn2)nc1)NCc1ccc(-c2ccc(Cl)cc2)o1.

What is the InChIKey of [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate?

The InChIKey is LKLXROZODIZJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O4/c23-17-5-2-15(3-6-17)19-8-7-18(31-19)13-25-21(28)14-30-22(29)16-4-9-20(24-12-16)27-11-1-10-26-27/h1-12H,13-14H2,(H,25,28).

What are the key properties of [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate?

[2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate has a molecular weight of 436.86 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate is sourced from PubChem (CID 55540936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).