ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate

C22H28ClN3O3 — CID 26408090

About ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate

ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate (PubChem CID 26408090) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate
• PubChem CID: 26408090
• Molecular Formula: C22H28ClN3O3
• Molecular Weight: 417.94 g/mol
• Exact Mass: 417.18
• IUPAC Name: ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cc(C(C)C)[nH]n2)C1
• InChI: InChI=1S/C22H28ClN3O3/c1-4-29-21(28)22(13-16-7-5-8-17(23)11-16)9-6-10-26(14-22)20(27)19-12-18(15(2)3)24-25-19/h5,7-8,11-12,15H,4,6,9-10,13-14H2,1-3H3,(H,24,25)/t22-/m1/s1
• InChIKey: LHBAWIVKQNDLPE-JOCHJYFZSA-N
• XLogP: 4.21
• TPSA: 75.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.94
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate?

The IUPAC name of ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate (CID 26408090) is ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate?

The canonical SMILES for ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate is CCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cc(C(C)C)[nH]n2)C1.

What is the InChIKey of ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate?

The InChIKey is LHBAWIVKQNDLPE-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-4-29-21(28)22(13-16-7-5-8-17(23)11-16)9-6-10-26(14-22)20(27)19-12-18(15(2)3)24-25-19/h5,7-8,11-12,15H,4,6,9-10,13-14H2,1-3H3,(H,24,25)/t22-/m1/s1.

What are the key properties of ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate?

ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate has a molecular weight of 417.94 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 26408090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).