N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carboxamide

C21H15Cl2FN6O4 — CID 19276862

About N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carboxamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19276862) has the molecular formula C21H15Cl2FN6O4 and a molecular weight of 505.29 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19276862
• Molecular Formula: C21H15Cl2FN6O4
• Molecular Weight: 505.29 g/mol
• Exact Mass: 504.05
• IUPAC Name: N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1cnn(Cc2ccc(F)cc2Cl)c1)c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1
• InChI: InChI=1S/C21H15Cl2FN6O4/c22-17-7-14(24)2-1-13(17)10-29-11-15(9-25-29)26-21(31)19-5-6-28(27-19)12-34-20-4-3-16(30(32)33)8-18(20)23/h1-9,11H,10,12H2,(H,26,31)
• InChIKey: VIGBDFHMRULVTH-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 117.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.29
LogP ≤ 5	4.77
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-4-fluorophenyl)methyl]pyrazol-4-yl]-1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carboxamide (CID 19276862) is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carboxamide is O=C(Nc1cnn(Cc2ccc(F)cc2Cl)c1)c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1.

What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carboxamide?

The InChIKey is VIGBDFHMRULVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2FN6O4/c22-17-7-14(24)2-1-13(17)10-29-11-15(9-25-29)26-21(31)19-5-6-28(27-19)12-34-20-4-3-16(30(32)33)8-18(20)23/h1-9,11H,10,12H2,(H,26,31).

What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carboxamide?

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 505.29 g/mol, XLogP of 4.77, 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-4-fluorophenyl)methyl]pyrazol-4-yl]-1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19276862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).