[(3R,3aR,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone

C28H25N5O7 — CID 40737868

About [(3R,3aR,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone

[(3R,3aR,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone (PubChem CID 40737868) has the molecular formula C28H25N5O7 and a molecular weight of 543.54 g/mol. Its IUPAC name is [(3R,3aR,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [(3R,3aR,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone
• PubChem CID: 40737868
• Molecular Formula: C28H25N5O7
• Molecular Weight: 543.54 g/mol
• Exact Mass: 543.18
• IUPAC Name: [(3R,3aR,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone
• SMILES: CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc5c(c4)OCO5)CCC[C@@H]3[C@@H]2c2ccc3c(c2)OCO3)n1
• InChI: InChI=1S/C28H25N5O7/c1-2-31-13-20(33(35)36)26(29-31)28(34)32-27(18-7-9-22-24(12-18)40-15-38-22)19-5-3-4-17(25(19)30-32)10-16-6-8-21-23(11-16)39-14-37-21/h6-13,19,27H,2-5,14-15H2,1H3/b17-10+/t19-,27-/m0/s1
• InChIKey: BVADIOQNARLZOG-OEQPYECZSA-N
• XLogP: 4.71
• TPSA: 130.55 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.54
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone?

The IUPAC name of [(3R,3aR,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone (CID 40737868) is [(3R,3aR,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone.

What is the SMILES notation for [(3R,3aR,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone?

The canonical SMILES for [(3R,3aR,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone is CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc5c(c4)OCO5)CCC[C@@H]3[C@@H]2c2ccc3c(c2)OCO3)n1.

What is the InChIKey of [(3R,3aR,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone?

The InChIKey is BVADIOQNARLZOG-OEQPYECZSA-N. The full InChI is InChI=1S/C28H25N5O7/c1-2-31-13-20(33(35)36)26(29-31)28(34)32-27(18-7-9-22-24(12-18)40-15-38-22)19-5-3-4-17(25(19)30-32)10-16-6-8-21-23(11-16)39-14-37-21/h6-13,19,27H,2-5,14-15H2,1H3/b17-10+/t19-,27-/m0/s1.

What are the key properties of [(3R,3aR,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone?

[(3R,3aR,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone has a molecular weight of 543.54 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aR,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone is sourced from PubChem (CID 40737868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).