1-[(2,3-dichlorophenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide

C17H16Cl2N6O4 — CID 19283215

About 1-[(2,3-dichlorophenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide

1-[(2,3-dichlorophenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide (PubChem CID 19283215) has the molecular formula C17H16Cl2N6O4 and a molecular weight of 439.26 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2,3-dichlorophenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
• PubChem CID: 19283215
• Molecular Formula: C17H16Cl2N6O4
• Molecular Weight: 439.26 g/mol
• Exact Mass: 438.06
• IUPAC Name: 1-[(2,3-dichlorophenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
• SMILES: Cc1cc([N+](=O)[O-])nn1CCNC(=O)c1ccn(COc2cccc(Cl)c2Cl)n1
• InChI: InChI=1S/C17H16Cl2N6O4/c1-11-9-15(25(27)28)22-24(11)8-6-20-17(26)13-5-7-23(21-13)10-29-14-4-2-3-12(18)16(14)19/h2-5,7,9H,6,8,10H2,1H3,(H,20,26)
• InChIKey: KCUWHIIFMIDUTO-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 117.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.26
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(2,3-dichlorophenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(2,3-dichlorophenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide (CID 19283215) is 1-[(2,3-dichlorophenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(2,3-dichlorophenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[(2,3-dichlorophenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide is Cc1cc([N+](=O)[O-])nn1CCNC(=O)c1ccn(COc2cccc(Cl)c2Cl)n1.

What is the InChIKey of 1-[(2,3-dichlorophenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide?

The InChIKey is KCUWHIIFMIDUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N6O4/c1-11-9-15(25(27)28)22-24(11)8-6-20-17(26)13-5-7-23(21-13)10-29-14-4-2-3-12(18)16(14)19/h2-5,7,9H,6,8,10H2,1H3,(H,20,26).

What are the key properties of 1-[(2,3-dichlorophenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide?

1-[(2,3-dichlorophenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide has a molecular weight of 439.26 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,3-dichlorophenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19283215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).