1-(1,3-benzodioxol-5-yl)-8-[(2,5-dichloropyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

C25H17Cl2N5O4 — CID 10165028

About 1-(1,3-benzodioxol-5-yl)-8-[(2,5-dichloropyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

1-(1,3-benzodioxol-5-yl)-8-[(2,5-dichloropyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 10165028) has the molecular formula C25H17Cl2N5O4 and a molecular weight of 522.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[(2,5-dichloropyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-8-[(2,5-dichloropyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
• PubChem CID: 10165028
• Molecular Formula: C25H17Cl2N5O4
• Molecular Weight: 522.35 g/mol
• Exact Mass: 521.07
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-8-[(2,5-dichloropyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
• SMILES: NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cc(Cl)cnc3Cl)cc1-2
• InChI: InChI=1S/C25H17Cl2N5O4/c26-13-7-18(23(27)29-10-13)25(34)30-14-3-1-12-2-5-16-21(24(28)33)31-32(22(16)17(12)8-14)15-4-6-19-20(9-15)36-11-35-19/h1,3-4,6-10H,2,5,11H2,(H2,28,33)(H,30,34)
• InChIKey: KQZNFDLOQACOMM-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.35
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(2,5-dichloropyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(2,5-dichloropyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 10165028) is 1-(1,3-benzodioxol-5-yl)-8-[(2,5-dichloropyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-8-[(2,5-dichloropyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[(2,5-dichloropyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cc(Cl)cnc3Cl)cc1-2.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-8-[(2,5-dichloropyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The InChIKey is KQZNFDLOQACOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2N5O4/c26-13-7-18(23(27)29-10-13)25(34)30-14-3-1-12-2-5-16-21(24(28)33)31-32(22(16)17(12)8-14)15-4-6-19-20(9-15)36-11-35-19/h1,3-4,6-10H,2,5,11H2,(H2,28,33)(H,30,34).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-8-[(2,5-dichloropyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

1-(1,3-benzodioxol-5-yl)-8-[(2,5-dichloropyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 522.35 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-8-[(2,5-dichloropyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 10165028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).