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

C26H30FN3O4 — CID 46030377

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

ethyl 1-[2-[3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate (PubChem CID 46030377) has the molecular formula C26H30FN3O4 and a molecular weight of 467.54 g/mol. Its IUPAC name is ethyl 1-[2-[3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
• PubChem CID: 46030377
• Molecular Formula: C26H30FN3O4
• Molecular Weight: 467.54 g/mol
• Exact Mass: 467.22
• IUPAC Name: ethyl 1-[2-[3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
• SMILES: CCOC(=O)C1CCCCN1CC(=O)N1N=C(c2cccc(OC)c2)CC1c1ccc(F)cc1
• InChI: InChI=1S/C26H30FN3O4/c1-3-34-26(32)23-9-4-5-14-29(23)17-25(31)30-24(18-10-12-20(27)13-11-18)16-22(28-30)19-7-6-8-21(15-19)33-2/h6-8,10-13,15,23-24H,3-5,9,14,16-17H2,1-2H3
• InChIKey: VXNRMOYSEFNBIM-UHFFFAOYSA-N
• XLogP: 3.93
• 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	467.54
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[2-[3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate (CID 46030377) is ethyl 1-[2-[3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate.

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

The canonical SMILES for ethyl 1-[2-[3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1CC(=O)N1N=C(c2cccc(OC)c2)CC1c1ccc(F)cc1.

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

The InChIKey is VXNRMOYSEFNBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4/c1-3-34-26(32)23-9-4-5-14-29(23)17-25(31)30-24(18-10-12-20(27)13-11-18)16-22(28-30)19-7-6-8-21(15-19)33-2/h6-8,10-13,15,23-24H,3-5,9,14,16-17H2,1-2H3.

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

ethyl 1-[2-[3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate has a molecular weight of 467.54 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate is sourced from PubChem (CID 46030377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).