ethyl 1-[3-[[1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate

C23H28N6O3 — CID 47056657

About ethyl 1-[3-[[1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate

ethyl 1-[3-[[1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate (PubChem CID 47056657) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is ethyl 1-[3-[[1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[[1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate
• PubChem CID: 47056657
• Molecular Formula: C23H28N6O3
• Molecular Weight: 436.52 g/mol
• Exact Mass: 436.22
• IUPAC Name: ethyl 1-[3-[[1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1ccn(-c2cccc(NC(=O)C3CCN(Cc4nccn4C)CC3)c2)n1
• InChI: InChI=1S/C23H28N6O3/c1-3-32-23(31)20-9-13-29(26-20)19-6-4-5-18(15-19)25-22(30)17-7-11-28(12-8-17)16-21-24-10-14-27(21)2/h4-6,9-10,13-15,17H,3,7-8,11-12,16H2,1-2H3,(H,25,30)
• InChIKey: ONJGSRQKPRQRDW-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.52
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate?

The IUPAC name of ethyl 1-[3-[[1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate (CID 47056657) is ethyl 1-[3-[[1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate.

What is the SMILES notation for ethyl 1-[3-[[1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate?

The canonical SMILES for ethyl 1-[3-[[1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2cccc(NC(=O)C3CCN(Cc4nccn4C)CC3)c2)n1.

What is the InChIKey of ethyl 1-[3-[[1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate?

The InChIKey is ONJGSRQKPRQRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-3-32-23(31)20-9-13-29(26-20)19-6-4-5-18(15-19)25-22(30)17-7-11-28(12-8-17)16-21-24-10-14-27(21)2/h4-6,9-10,13-15,17H,3,7-8,11-12,16H2,1-2H3,(H,25,30).

What are the key properties of ethyl 1-[3-[[1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate?

ethyl 1-[3-[[1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 436.52 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[[1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 47056657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).