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

C19H22N10O3 — CID 19265051

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

1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide (PubChem CID 19265051) has the molecular formula C19H22N10O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
• PubChem CID: 19265051
• Molecular Formula: C19H22N10O3
• Molecular Weight: 438.45 g/mol
• Exact Mass: 438.19
• IUPAC Name: 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
• SMILES: CCn1cc(Cn2cc(NC(=O)c3ccn(Cn4nc(C)c([N+](=O)[O-])c4C)n3)cn2)cn1
• InChI: InChI=1S/C19H22N10O3/c1-4-25-9-15(7-20-25)10-27-11-16(8-21-27)22-19(30)17-5-6-26(24-17)12-28-14(3)18(29(31)32)13(2)23-28/h5-9,11H,4,10,12H2,1-3H3,(H,22,30)
• InChIKey: SUSAZPVSIBIAIP-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 143.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.45
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide (CID 19265051) is 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide.

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

The canonical SMILES for 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide is CCn1cc(Cn2cc(NC(=O)c3ccn(Cn4nc(C)c([N+](=O)[O-])c4C)n3)cn2)cn1.

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

The InChIKey is SUSAZPVSIBIAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N10O3/c1-4-25-9-15(7-20-25)10-27-11-16(8-21-27)22-19(30)17-5-6-26(24-17)12-28-14(3)18(29(31)32)13(2)23-28/h5-9,11H,4,10,12H2,1-3H3,(H,22,30).

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

1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide has a molecular weight of 438.45 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19265051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).