4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1,5-dimethyl-N-[(8-nitroquinolin-5-yl)methyl]pyrrole-2-carboxamide

C23H23N7O5S — CID 177323240

About 4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1,5-dimethyl-N-[(8-nitroquinolin-5-yl)methyl]pyrrole-2-carboxamide

4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1,5-dimethyl-N-[(8-nitroquinolin-5-yl)methyl]pyrrole-2-carboxamide (PubChem CID 177323240) has the molecular formula C23H23N7O5S and a molecular weight of 509.55 g/mol. Its IUPAC name is 4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1,5-dimethyl-N-[(8-nitroquinolin-5-yl)methyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1,5-dimethyl-N-[(8-nitroquinolin-5-yl)methyl]pyrrole-2-carboxamide
• PubChem CID: 177323240
• Molecular Formula: C23H23N7O5S
• Molecular Weight: 509.55 g/mol
• Exact Mass: 509.15
• IUPAC Name: 4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1,5-dimethyl-N-[(8-nitroquinolin-5-yl)methyl]pyrrole-2-carboxamide
• SMILES: Cc1c(S(=O)(=O)N2CCn3nccc3C2)cc(C(=O)NCc2ccc([N+](=O)[O-])c3ncccc23)n1C
• InChI: InChI=1S/C23H23N7O5S/c1-15-21(36(34,35)28-10-11-29-17(14-28)7-9-26-29)12-20(27(15)2)23(31)25-13-16-5-6-19(30(32)33)22-18(16)4-3-8-24-22/h3-9,12H,10-11,13-14H2,1-2H3,(H,25,31)
• InChIKey: VSXFGUFLHRFXNA-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 145.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.55
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1,5-dimethyl-N-[(8-nitroquinolin-5-yl)methyl]pyrrole-2-carboxamide?

The IUPAC name of 4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1,5-dimethyl-N-[(8-nitroquinolin-5-yl)methyl]pyrrole-2-carboxamide (CID 177323240) is 4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1,5-dimethyl-N-[(8-nitroquinolin-5-yl)methyl]pyrrole-2-carboxamide.

What is the SMILES notation for 4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1,5-dimethyl-N-[(8-nitroquinolin-5-yl)methyl]pyrrole-2-carboxamide?

The canonical SMILES for 4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1,5-dimethyl-N-[(8-nitroquinolin-5-yl)methyl]pyrrole-2-carboxamide is Cc1c(S(=O)(=O)N2CCn3nccc3C2)cc(C(=O)NCc2ccc([N+](=O)[O-])c3ncccc23)n1C.

What is the InChIKey of 4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1,5-dimethyl-N-[(8-nitroquinolin-5-yl)methyl]pyrrole-2-carboxamide?

The InChIKey is VSXFGUFLHRFXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O5S/c1-15-21(36(34,35)28-10-11-29-17(14-28)7-9-26-29)12-20(27(15)2)23(31)25-13-16-5-6-19(30(32)33)22-18(16)4-3-8-24-22/h3-9,12H,10-11,13-14H2,1-2H3,(H,25,31).

What are the key properties of 4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1,5-dimethyl-N-[(8-nitroquinolin-5-yl)methyl]pyrrole-2-carboxamide?

4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1,5-dimethyl-N-[(8-nitroquinolin-5-yl)methyl]pyrrole-2-carboxamide has a molecular weight of 509.55 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1,5-dimethyl-N-[(8-nitroquinolin-5-yl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 177323240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).