N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide

C22H14F7N5O2 — CID 19286588

About N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide

N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide (PubChem CID 19286588) has the molecular formula C22H14F7N5O2 and a molecular weight of 513.37 g/mol. Its IUPAC name is N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
• PubChem CID: 19286588
• Molecular Formula: C22H14F7N5O2
• Molecular Weight: 513.37 g/mol
• Exact Mass: 513.10
• IUPAC Name: N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1ccn(COc2cccc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C22H14F7N5O2/c23-15-9-16(24)20(26)14(19(15)25)10-33-7-5-18(32-33)30-21(35)17-4-6-34(31-17)11-36-13-3-1-2-12(8-13)22(27,28)29/h1-9H,10-11H2,(H,30,32,35)
• InChIKey: ITMLPFIWBUKQGK-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.37
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide (CID 19286588) is N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide is O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1ccn(COc2cccc(C(F)(F)F)c2)n1.

What is the InChIKey of N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?

The InChIKey is ITMLPFIWBUKQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F7N5O2/c23-15-9-16(24)20(26)14(19(15)25)10-33-7-5-18(32-33)30-21(35)17-4-6-34(31-17)11-36-13-3-1-2-12(8-13)22(27,28)29/h1-9H,10-11H2,(H,30,32,35).

What are the key properties of N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?

N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide has a molecular weight of 513.37 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19286588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).