ethyl (2R)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate

C27H33N3O4 — CID 93227986

About ethyl (2R)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate

ethyl (2R)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate (PubChem CID 93227986) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is ethyl (2R)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
• PubChem CID: 93227986
• Molecular Formula: C27H33N3O4
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.25
• IUPAC Name: ethyl (2R)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
• SMILES: CCOC(=O)[C@H]1CCCCN1CC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1ccccc1C
• InChI: InChI=1S/C27H33N3O4/c1-4-34-27(32)24-11-7-8-16-29(24)18-26(31)30-25(22-10-6-5-9-19(22)2)17-23(28-30)20-12-14-21(33-3)15-13-20/h5-6,9-10,12-15,24-25H,4,7-8,11,16-18H2,1-3H3/t24-,25+/m1/s1
• InChIKey: SOKRHFSBRCEXDR-RPBOFIJWSA-N
• XLogP: 4.10
• TPSA: 71.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?

The IUPAC name of ethyl (2R)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate (CID 93227986) is ethyl (2R)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate.

What is the SMILES notation for ethyl (2R)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?

The canonical SMILES for ethyl (2R)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate is CCOC(=O)[C@H]1CCCCN1CC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1ccccc1C.

What is the InChIKey of ethyl (2R)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?

The InChIKey is SOKRHFSBRCEXDR-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-4-34-27(32)24-11-7-8-16-29(24)18-26(31)30-25(22-10-6-5-9-19(22)2)17-23(28-30)20-12-14-21(33-3)15-13-20/h5-6,9-10,12-15,24-25H,4,7-8,11,16-18H2,1-3H3/t24-,25+/m1/s1.

What are the key properties of ethyl (2R)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?

ethyl (2R)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate is sourced from PubChem (CID 93227986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).