ethyl (3S)-1-(5-methyl-1H-pyrazole-3-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate

C22H27N3O3 — CID 25282717

About ethyl (3S)-1-(5-methyl-1H-pyrazole-3-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate

ethyl (3S)-1-(5-methyl-1H-pyrazole-3-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate (PubChem CID 25282717) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is ethyl (3S)-1-(5-methyl-1H-pyrazole-3-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-(5-methyl-1H-pyrazole-3-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
• PubChem CID: 25282717
• Molecular Formula: C22H27N3O3
• Molecular Weight: 381.48 g/mol
• Exact Mass: 381.21
• IUPAC Name: ethyl (3S)-1-(5-methyl-1H-pyrazole-3-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCN(C(=O)c2cc(C)[nH]n2)C1
• InChI: InChI=1S/C22H27N3O3/c1-3-28-21(27)22(12-7-11-18-9-5-4-6-10-18)13-8-14-25(16-22)20(26)19-15-17(2)23-24-19/h4-7,9-11,15H,3,8,12-14,16H2,1-2H3,(H,23,24)/b11-7+/t22-/m1/s1
• InChIKey: DJPFRGFSHKTKPC-ICKBMGCOSA-N
• XLogP: 3.61
• TPSA: 75.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.48
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(5-methyl-1H-pyrazole-3-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3S)-1-(5-methyl-1H-pyrazole-3-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate (CID 25282717) is ethyl (3S)-1-(5-methyl-1H-pyrazole-3-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3S)-1-(5-methyl-1H-pyrazole-3-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3S)-1-(5-methyl-1H-pyrazole-3-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate is CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCN(C(=O)c2cc(C)[nH]n2)C1.

What is the InChIKey of ethyl (3S)-1-(5-methyl-1H-pyrazole-3-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?

The InChIKey is DJPFRGFSHKTKPC-ICKBMGCOSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-3-28-21(27)22(12-7-11-18-9-5-4-6-10-18)13-8-14-25(16-22)20(26)19-15-17(2)23-24-19/h4-7,9-11,15H,3,8,12-14,16H2,1-2H3,(H,23,24)/b11-7+/t22-/m1/s1.

What are the key properties of ethyl (3S)-1-(5-methyl-1H-pyrazole-3-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?

ethyl (3S)-1-(5-methyl-1H-pyrazole-3-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-(5-methyl-1H-pyrazole-3-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate is sourced from PubChem (CID 25282717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).