methyl 2-[5-(3,4-dicyanophenyl)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-3,4-dihydropyrazol-3-yl]acetate

C34H34FN5O4 — CID 90159610

About methyl 2-[5-(3,4-dicyanophenyl)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-3,4-dihydropyrazol-3-yl]acetate

methyl 2-[5-(3,4-dicyanophenyl)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-3,4-dihydropyrazol-3-yl]acetate (PubChem CID 90159610) has the molecular formula C34H34FN5O4 and a molecular weight of 595.68 g/mol. Its IUPAC name is methyl 2-[5-(3,4-dicyanophenyl)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-3,4-dihydropyrazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-(3,4-dicyanophenyl)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-3,4-dihydropyrazol-3-yl]acetate
• PubChem CID: 90159610
• Molecular Formula: C34H34FN5O4
• Molecular Weight: 595.68 g/mol
• Exact Mass: 595.26
• IUPAC Name: methyl 2-[5-(3,4-dicyanophenyl)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-3,4-dihydropyrazol-3-yl]acetate
• SMILES: CCOc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(c5ccc(C#N)c(C#N)c5)C(C)C4CC(=O)OC)cc3)CC2)c1
• InChI: InChI=1S/C34H34FN5O4/c1-4-43-29-11-12-30(35)32(18-29)39-15-13-28(14-16-39)44-27-9-7-26(8-10-27)40-31(19-33(41)42-3)22(2)34(38-40)23-5-6-24(20-36)25(17-23)21-37/h5-12,17-18,22,28,31H,4,13-16,19H2,1-3H3
• InChIKey: IVJCCICCASWZDC-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 111.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.68
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(3,4-dicyanophenyl)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-3,4-dihydropyrazol-3-yl]acetate?

The IUPAC name of methyl 2-[5-(3,4-dicyanophenyl)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-3,4-dihydropyrazol-3-yl]acetate (CID 90159610) is methyl 2-[5-(3,4-dicyanophenyl)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-3,4-dihydropyrazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[5-(3,4-dicyanophenyl)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-3,4-dihydropyrazol-3-yl]acetate?

The canonical SMILES for methyl 2-[5-(3,4-dicyanophenyl)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-3,4-dihydropyrazol-3-yl]acetate is CCOc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(c5ccc(C#N)c(C#N)c5)C(C)C4CC(=O)OC)cc3)CC2)c1.

What is the InChIKey of methyl 2-[5-(3,4-dicyanophenyl)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-3,4-dihydropyrazol-3-yl]acetate?

The InChIKey is IVJCCICCASWZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN5O4/c1-4-43-29-11-12-30(35)32(18-29)39-15-13-28(14-16-39)44-27-9-7-26(8-10-27)40-31(19-33(41)42-3)22(2)34(38-40)23-5-6-24(20-36)25(17-23)21-37/h5-12,17-18,22,28,31H,4,13-16,19H2,1-3H3.

What are the key properties of methyl 2-[5-(3,4-dicyanophenyl)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-3,4-dihydropyrazol-3-yl]acetate?

methyl 2-[5-(3,4-dicyanophenyl)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-3,4-dihydropyrazol-3-yl]acetate has a molecular weight of 595.68 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-(3,4-dicyanophenyl)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-3,4-dihydropyrazol-3-yl]acetate is sourced from PubChem (CID 90159610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).