[2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate

C29H28N4O5 — CID 92956130

About [2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate

[2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate (PubChem CID 92956130) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is [2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate
• PubChem CID: 92956130
• Molecular Formula: C29H28N4O5
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.21
• IUPAC Name: [2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate
• SMILES: COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)COC(=O)c2cnccn2)[C@@H]3c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C29H28N4O5/c1-36-22-10-6-19(7-11-22)16-21-4-3-5-24-27(21)32-33(28(24)20-8-12-23(37-2)13-9-20)26(34)18-38-29(35)25-17-30-14-15-31-25/h6-17,24,28H,3-5,18H2,1-2H3/b21-16-/t24-,28-/m1/s1
• InChIKey: UBLGZBADBWGGOJ-QJSZAAJMSA-N
• XLogP: 4.47
• TPSA: 103.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate?

The IUPAC name of [2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate (CID 92956130) is [2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate.

What is the SMILES notation for [2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate?

The canonical SMILES for [2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate is COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)COC(=O)c2cnccn2)[C@@H]3c2ccc(OC)cc2)cc1.

What is the InChIKey of [2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate?

The InChIKey is UBLGZBADBWGGOJ-QJSZAAJMSA-N. The full InChI is InChI=1S/C29H28N4O5/c1-36-22-10-6-19(7-11-22)16-21-4-3-5-24-27(21)32-33(28(24)20-8-12-23(37-2)13-9-20)26(34)18-38-29(35)25-17-30-14-15-31-25/h6-17,24,28H,3-5,18H2,1-2H3/b21-16-/t24-,28-/m1/s1.

What are the key properties of [2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate?

[2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate has a molecular weight of 512.57 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate is sourced from PubChem (CID 92956130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).