N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide

C21H15ClF2N6O4 — CID 19276901

About N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide

N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19276901) has the molecular formula C21H15ClF2N6O4 and a molecular weight of 488.84 g/mol. Its IUPAC name is N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19276901
• Molecular Formula: C21H15ClF2N6O4
• Molecular Weight: 488.84 g/mol
• Exact Mass: 488.08
• IUPAC Name: N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1nn(Cc2cccc(F)c2)cc1Cl)c1ccn(COc2cc(F)ccc2[N+](=O)[O-])n1
• InChI: InChI=1S/C21H15ClF2N6O4/c22-16-11-29(10-13-2-1-3-14(23)8-13)27-20(16)25-21(31)17-6-7-28(26-17)12-34-19-9-15(24)4-5-18(19)30(32)33/h1-9,11H,10,12H2,(H,25,27,31)
• InChIKey: UPTHTNYVDAKWHU-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 117.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.84
LogP ≤ 5	4.26
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-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide (CID 19276901) is N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide is O=C(Nc1nn(Cc2cccc(F)c2)cc1Cl)c1ccn(COc2cc(F)ccc2[N+](=O)[O-])n1.

What is the InChIKey of N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide?

The InChIKey is UPTHTNYVDAKWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N6O4/c22-16-11-29(10-13-2-1-3-14(23)8-13)27-20(16)25-21(31)17-6-7-28(26-17)12-34-19-9-15(24)4-5-18(19)30(32)33/h1-9,11H,10,12H2,(H,25,27,31).

What are the key properties of N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide?

N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 488.84 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19276901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).