[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate

C22H21N5O5S — CID 2642390

About [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate

[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate (PubChem CID 2642390) has the molecular formula C22H21N5O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
• PubChem CID: 2642390
• Molecular Formula: C22H21N5O5S
• Molecular Weight: 467.51 g/mol
• Exact Mass: 467.13
• IUPAC Name: [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
• SMILES: COc1ccc([C@H]2C=C(c3cccs3)NN2C(=O)COC(=O)c2nccnc2N)cc1OC
• InChI: InChI=1S/C22H21N5O5S/c1-30-16-6-5-13(10-17(16)31-2)15-11-14(18-4-3-9-33-18)26-27(15)19(28)12-32-22(29)20-21(23)25-8-7-24-20/h3-11,15,26H,12H2,1-2H3,(H2,23,25)/t15-/m1/s1
• InChIKey: YWHKSPBOAWNWGA-OAHLLOKOSA-N
• XLogP: 2.42
• TPSA: 128.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.51
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?

The IUPAC name of [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate (CID 2642390) is [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate.

What is the SMILES notation for [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?

The canonical SMILES for [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate is COc1ccc([C@H]2C=C(c3cccs3)NN2C(=O)COC(=O)c2nccnc2N)cc1OC.

What is the InChIKey of [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?

The InChIKey is YWHKSPBOAWNWGA-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21N5O5S/c1-30-16-6-5-13(10-17(16)31-2)15-11-14(18-4-3-9-33-18)26-27(15)19(28)12-32-22(29)20-21(23)25-8-7-24-20/h3-11,15,26H,12H2,1-2H3,(H2,23,25)/t15-/m1/s1.

What are the key properties of [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?

[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate has a molecular weight of 467.51 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 2642390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).