ethyl 3-[(4R)-4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl]-5-methyl-6-(2-methylpyrazol-3-yl)sulfanylpyrazine-2-carboxylate

C22H28N8O2S — CID 172548134

About ethyl 3-[(4R)-4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl]-5-methyl-6-(2-methylpyrazol-3-yl)sulfanylpyrazine-2-carboxylate

ethyl 3-[(4R)-4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl]-5-methyl-6-(2-methylpyrazol-3-yl)sulfanylpyrazine-2-carboxylate (PubChem CID 172548134) has the molecular formula C22H28N8O2S and a molecular weight of 468.59 g/mol. Its IUPAC name is ethyl 3-[(4R)-4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl]-5-methyl-6-(2-methylpyrazol-3-yl)sulfanylpyrazine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[(4R)-4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl]-5-methyl-6-(2-methylpyrazol-3-yl)sulfanylpyrazine-2-carboxylate
• PubChem CID: 172548134
• Molecular Formula: C22H28N8O2S
• Molecular Weight: 468.59 g/mol
• Exact Mass: 468.21
• IUPAC Name: ethyl 3-[(4R)-4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl]-5-methyl-6-(2-methylpyrazol-3-yl)sulfanylpyrazine-2-carboxylate
• SMILES: CCOC(=O)c1nc(Sc2ccnn2C)c(C)nc1N1CCC2(CC1)Cn1nccc1[C@@H]2N
• InChI: InChI=1S/C22H28N8O2S/c1-4-32-21(31)17-19(26-14(2)20(27-17)33-16-6-10-24-28(16)3)29-11-7-22(8-12-29)13-30-15(18(22)23)5-9-25-30/h5-6,9-10,18H,4,7-8,11-13,23H2,1-3H3/t18-/m0/s1
• InChIKey: HSDIEBVTUZCPRV-SFHVURJKSA-N
• XLogP: 2.34
• TPSA: 116.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.59
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4R)-4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl]-5-methyl-6-(2-methylpyrazol-3-yl)sulfanylpyrazine-2-carboxylate?

The IUPAC name of ethyl 3-[(4R)-4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl]-5-methyl-6-(2-methylpyrazol-3-yl)sulfanylpyrazine-2-carboxylate (CID 172548134) is ethyl 3-[(4R)-4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl]-5-methyl-6-(2-methylpyrazol-3-yl)sulfanylpyrazine-2-carboxylate.

What is the SMILES notation for ethyl 3-[(4R)-4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl]-5-methyl-6-(2-methylpyrazol-3-yl)sulfanylpyrazine-2-carboxylate?

The canonical SMILES for ethyl 3-[(4R)-4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl]-5-methyl-6-(2-methylpyrazol-3-yl)sulfanylpyrazine-2-carboxylate is CCOC(=O)c1nc(Sc2ccnn2C)c(C)nc1N1CCC2(CC1)Cn1nccc1[C@@H]2N.

What is the InChIKey of ethyl 3-[(4R)-4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl]-5-methyl-6-(2-methylpyrazol-3-yl)sulfanylpyrazine-2-carboxylate?

The InChIKey is HSDIEBVTUZCPRV-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N8O2S/c1-4-32-21(31)17-19(26-14(2)20(27-17)33-16-6-10-24-28(16)3)29-11-7-22(8-12-29)13-30-15(18(22)23)5-9-25-30/h5-6,9-10,18H,4,7-8,11-13,23H2,1-3H3/t18-/m0/s1.

What are the key properties of ethyl 3-[(4R)-4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl]-5-methyl-6-(2-methylpyrazol-3-yl)sulfanylpyrazine-2-carboxylate?

ethyl 3-[(4R)-4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl]-5-methyl-6-(2-methylpyrazol-3-yl)sulfanylpyrazine-2-carboxylate has a molecular weight of 468.59 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(4R)-4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl]-5-methyl-6-(2-methylpyrazol-3-yl)sulfanylpyrazine-2-carboxylate is sourced from PubChem (CID 172548134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).