1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide

C16H20N8O4 — CID 19265053

About 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide

1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide (PubChem CID 19265053) has the molecular formula C16H20N8O4 and a molecular weight of 388.39 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
• PubChem CID: 19265053
• Molecular Formula: C16H20N8O4
• Molecular Weight: 388.39 g/mol
• Exact Mass: 388.16
• IUPAC Name: 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
• SMILES: CCOCn1cc(NC(=O)c2ccn(Cn3nc(C)c([N+](=O)[O-])c3C)n2)cn1
• InChI: InChI=1S/C16H20N8O4/c1-4-28-10-22-8-13(7-17-22)18-16(25)14-5-6-21(20-14)9-23-12(3)15(24(26)27)11(2)19-23/h5-8H,4,9-10H2,1-3H3,(H,18,25)
• InChIKey: HANIJXRDKFCDFE-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 134.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.39
LogP ≤ 5	1.55
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 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide (CID 19265053) is 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide.

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

The canonical SMILES for 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide is CCOCn1cc(NC(=O)c2ccn(Cn3nc(C)c([N+](=O)[O-])c3C)n2)cn1.

What is the InChIKey of 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide?

The InChIKey is HANIJXRDKFCDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8O4/c1-4-28-10-22-8-13(7-17-22)18-16(25)14-5-6-21(20-14)9-23-12(3)15(24(26)27)11(2)19-23/h5-8H,4,9-10H2,1-3H3,(H,18,25).

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

1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide has a molecular weight of 388.39 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19265053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).