ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate;dihydrochloride

C22H31Cl2N7O5 — CID 68990213

About ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate;dihydrochloride

ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate;dihydrochloride (PubChem CID 68990213) has the molecular formula C22H31Cl2N7O5 and a molecular weight of 544.44 g/mol. Its IUPAC name is ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate;dihydrochloride.

Molecular Properties

• Compound Name: ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate;dihydrochloride
• PubChem CID: 68990213
• Molecular Formula: C22H31Cl2N7O5
• Molecular Weight: 544.44 g/mol
• Exact Mass: 543.18
• IUPAC Name: ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate;dihydrochloride
• SMILES: CCOC(=O)n1nc2c(c1NC(=O)c1ccc(N3CCN(C)CC3)c([N+](=O)[O-])c1)CNC2(C)C.Cl.Cl
• InChI: InChI=1S/C22H29N7O5.2ClH/c1-5-34-21(31)28-19(15-13-23-22(2,3)18(15)25-28)24-20(30)14-6-7-16(17(12-14)29(32)33)27-10-8-26(4)9-11-27;;/h6-7,12,23H,5,8-11,13H2,1-4H3,(H,24,30);2*1H
• InChIKey: DYJCPNWPGKHMRO-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 134.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.44
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
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 ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate;dihydrochloride?

The IUPAC name of ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate;dihydrochloride (CID 68990213) is ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate;dihydrochloride.

What is the SMILES notation for ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate;dihydrochloride?

The canonical SMILES for ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate;dihydrochloride is CCOC(=O)n1nc2c(c1NC(=O)c1ccc(N3CCN(C)CC3)c([N+](=O)[O-])c1)CNC2(C)C.Cl.Cl.

What is the InChIKey of ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate;dihydrochloride?

The InChIKey is DYJCPNWPGKHMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O5.2ClH/c1-5-34-21(31)28-19(15-13-23-22(2,3)18(15)25-28)24-20(30)14-6-7-16(17(12-14)29(32)33)27-10-8-26(4)9-11-27;;/h6-7,12,23H,5,8-11,13H2,1-4H3,(H,24,30);2*1H.

What are the key properties of ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate;dihydrochloride?

ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate;dihydrochloride has a molecular weight of 544.44 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate;dihydrochloride is sourced from PubChem (CID 68990213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).