diethyl 1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate

C30H31N5O5 — CID 22305929

About diethyl 1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate

diethyl 1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate (PubChem CID 22305929) has the molecular formula C30H31N5O5 and a molecular weight of 541.61 g/mol. Its IUPAC name is diethyl 1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate
• PubChem CID: 22305929
• Molecular Formula: C30H31N5O5
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.23
• IUPAC Name: diethyl 1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate
• SMILES: CCOC(=O)c1nnn(CC(=O)N2N=C3/C(=C\c4ccccc4)CCCC3C2c2ccccc2)c1C(=O)OCC
• InChI: InChI=1S/C30H31N5O5/c1-3-39-29(37)26-28(30(38)40-4-2)34(33-31-26)19-24(36)35-27(21-14-9-6-10-15-21)23-17-11-16-22(25(23)32-35)18-20-12-7-5-8-13-20/h5-10,12-15,18,23,27H,3-4,11,16-17,19H2,1-2H3/b22-18-
• InChIKey: RWMRFCIGNRUENW-PYCFMQQDSA-N
• XLogP: 4.45
• TPSA: 115.98 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate?

The IUPAC name of diethyl 1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate (CID 22305929) is diethyl 1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate.

What is the SMILES notation for diethyl 1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate?

The canonical SMILES for diethyl 1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate is CCOC(=O)c1nnn(CC(=O)N2N=C3/C(=C\c4ccccc4)CCCC3C2c2ccccc2)c1C(=O)OCC.

What is the InChIKey of diethyl 1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate?

The InChIKey is RWMRFCIGNRUENW-PYCFMQQDSA-N. The full InChI is InChI=1S/C30H31N5O5/c1-3-39-29(37)26-28(30(38)40-4-2)34(33-31-26)19-24(36)35-27(21-14-9-6-10-15-21)23-17-11-16-22(25(23)32-35)18-20-12-7-5-8-13-20/h5-10,12-15,18,23,27H,3-4,11,16-17,19H2,1-2H3/b22-18-.

What are the key properties of diethyl 1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate?

diethyl 1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate has a molecular weight of 541.61 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 22305929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).