N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide

C21H16ClFN6O4 — CID 19274016

About N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19274016) has the molecular formula C21H16ClFN6O4 and a molecular weight of 470.85 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19274016
• Molecular Formula: C21H16ClFN6O4
• Molecular Weight: 470.85 g/mol
• Exact Mass: 470.09
• IUPAC Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1ccn(Cc2c(F)cccc2Cl)n1)c1ccn(COc2ccccc2[N+](=O)[O-])n1
• InChI: InChI=1S/C21H16ClFN6O4/c22-15-4-3-5-16(23)14(15)12-27-11-9-20(26-27)24-21(30)17-8-10-28(25-17)13-33-19-7-2-1-6-18(19)29(31)32/h1-11H,12-13H2,(H,24,26,30)
• InChIKey: LNSFECUKKXMEHM-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 117.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.85
LogP ≤ 5	4.12
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 N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (CID 19274016) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is O=C(Nc1ccn(Cc2c(F)cccc2Cl)n1)c1ccn(COc2ccccc2[N+](=O)[O-])n1.

What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?

The InChIKey is LNSFECUKKXMEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN6O4/c22-15-4-3-5-16(23)14(15)12-27-11-9-20(26-27)24-21(30)17-8-10-28(25-17)13-33-19-7-2-1-6-18(19)29(31)32/h1-11H,12-13H2,(H,24,26,30).

What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 470.85 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19274016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).