[2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate

C23H21N5O5 — CID 42900344

About [2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate

[2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate (PubChem CID 42900344) has the molecular formula C23H21N5O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is [2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
• PubChem CID: 42900344
• Molecular Formula: C23H21N5O5
• Molecular Weight: 447.45 g/mol
• Exact Mass: 447.15
• IUPAC Name: [2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
• SMILES: Nc1nccnc1C(=O)OCC(=O)N1N=C2/C(=C/c3ccco3)CCCC2C1c1ccco1
• InChI: InChI=1S/C23H21N5O5/c24-22-20(25-8-9-26-22)23(30)33-13-18(29)28-21(17-7-3-11-32-17)16-6-1-4-14(19(16)27-28)12-15-5-2-10-31-15/h2-3,5,7-12,16,21H,1,4,6,13H2,(H2,24,26)/b14-12+
• InChIKey: BFVRUKNNESEZQE-WYMLVPIESA-N
• XLogP: 3.22
• TPSA: 137.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.45
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?

The IUPAC name of [2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate (CID 42900344) is [2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate.

What is the SMILES notation for [2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?

The canonical SMILES for [2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate is Nc1nccnc1C(=O)OCC(=O)N1N=C2/C(=C/c3ccco3)CCCC2C1c1ccco1.

What is the InChIKey of [2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?

The InChIKey is BFVRUKNNESEZQE-WYMLVPIESA-N. The full InChI is InChI=1S/C23H21N5O5/c24-22-20(25-8-9-26-22)23(30)33-13-18(29)28-21(17-7-3-11-32-17)16-6-1-4-14(19(16)27-28)12-15-5-2-10-31-15/h2-3,5,7-12,16,21H,1,4,6,13H2,(H2,24,26)/b14-12+.

What are the key properties of [2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?

[2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate has a molecular weight of 447.45 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 42900344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).