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

C28H35N3O6 — CID 93229780

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

ethyl 1-[2-[(3S)-5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 93229780) has the molecular formula C28H35N3O6 and a molecular weight of 509.60 g/mol. Its IUPAC name is ethyl 1-[2-[(3S)-5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[(3S)-5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
• PubChem CID: 93229780
• Molecular Formula: C28H35N3O6
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.25
• IUPAC Name: ethyl 1-[2-[(3S)-5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(CC(=O)N2N=C(c3ccc(OC)c(OC)c3)C[C@H]2c2ccccc2OC)CC1
• InChI: InChI=1S/C28H35N3O6/c1-5-37-28(33)19-12-14-30(15-13-19)18-27(32)31-23(21-8-6-7-9-24(21)34-2)17-22(29-31)20-10-11-25(35-3)26(16-20)36-4/h6-11,16,19,23H,5,12-15,17-18H2,1-4H3/t23-/m0/s1
• InChIKey: OUAWRLVZTMXVAG-QHCPKHFHSA-N
• XLogP: 3.67
• TPSA: 89.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[2-[(3S)-5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate (CID 93229780) is ethyl 1-[2-[(3S)-5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate.

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

The canonical SMILES for ethyl 1-[2-[(3S)-5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(=O)N2N=C(c3ccc(OC)c(OC)c3)C[C@H]2c2ccccc2OC)CC1.

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

The InChIKey is OUAWRLVZTMXVAG-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H35N3O6/c1-5-37-28(33)19-12-14-30(15-13-19)18-27(32)31-23(21-8-6-7-9-24(21)34-2)17-22(29-31)20-10-11-25(35-3)26(16-20)36-4/h6-11,16,19,23H,5,12-15,17-18H2,1-4H3/t23-/m0/s1.

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

ethyl 1-[2-[(3S)-5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 509.60 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[(3S)-5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 93229780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).