4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide

C21H25N11O4 — CID 19265048

About 4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide

4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide (PubChem CID 19265048) has the molecular formula C21H25N11O4 and a molecular weight of 495.50 g/mol. Its IUPAC name is 4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
• PubChem CID: 19265048
• Molecular Formula: C21H25N11O4
• Molecular Weight: 495.50 g/mol
• Exact Mass: 495.21
• IUPAC Name: 4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
• SMILES: CCn1ncc(NC(=O)c2ccn(Cn3nc(C)c([N+](=O)[O-])c3C)n2)c1C(=O)Nc1cnn(C)c1C
• InChI: InChI=1S/C21H25N11O4/c1-6-30-19(21(34)24-16-9-22-28(5)13(16)3)17(10-23-30)25-20(33)15-7-8-29(27-15)11-31-14(4)18(32(35)36)12(2)26-31/h7-10H,6,11H2,1-5H3,(H,24,34)(H,25,33)
• InChIKey: GSUBAEICVRDGDL-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 172.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.50
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide?

The IUPAC name of 4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide (CID 19265048) is 4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide.

What is the SMILES notation for 4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide?

The canonical SMILES for 4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide is CCn1ncc(NC(=O)c2ccn(Cn3nc(C)c([N+](=O)[O-])c3C)n2)c1C(=O)Nc1cnn(C)c1C.

What is the InChIKey of 4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide?

The InChIKey is GSUBAEICVRDGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N11O4/c1-6-30-19(21(34)24-16-9-22-28(5)13(16)3)17(10-23-30)25-20(33)15-7-8-29(27-15)11-31-14(4)18(32(35)36)12(2)26-31/h7-10H,6,11H2,1-5H3,(H,24,34)(H,25,33).

What are the key properties of 4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide?

4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide has a molecular weight of 495.50 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 19265048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).