ethyl 7-[3-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C21H19N7O5 — CID 19480841

About ethyl 7-[3-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-[3-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 19480841) has the molecular formula C21H19N7O5 and a molecular weight of 449.43 g/mol. Its IUPAC name is ethyl 7-[3-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[3-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 19480841
• Molecular Formula: C21H19N7O5
• Molecular Weight: 449.43 g/mol
• Exact Mass: 449.14
• IUPAC Name: ethyl 7-[3-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4c([N+](=O)[O-])c(C)nn4C)c3)ccnc12
• InChI: InChI=1S/C21H19N7O5/c1-4-33-21(30)15-11-23-27-16(8-9-22-19(15)27)13-6-5-7-14(10-13)24-20(29)18-17(28(31)32)12(2)25-26(18)3/h5-11H,4H2,1-3H3,(H,24,29)
• InChIKey: ONGABESJBLPFAM-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 146.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.43
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
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 7-[3-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of ethyl 7-[3-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 19480841) is ethyl 7-[3-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for ethyl 7-[3-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for ethyl 7-[3-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4c([N+](=O)[O-])c(C)nn4C)c3)ccnc12.

What is the InChIKey of ethyl 7-[3-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is ONGABESJBLPFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O5/c1-4-33-21(30)15-11-23-27-16(8-9-22-19(15)27)13-6-5-7-14(10-13)24-20(29)18-17(28(31)32)12(2)25-26(18)3/h5-11H,4H2,1-3H3,(H,24,29).

What are the key properties of ethyl 7-[3-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

ethyl 7-[3-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 449.43 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[3-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 19480841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).