3-[(4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide

C24H16F4N4O4 — CID 19286553

About 3-[(4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide

3-[(4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide (PubChem CID 19286553) has the molecular formula C24H16F4N4O4 and a molecular weight of 500.41 g/mol. Its IUPAC name is 3-[(4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
• PubChem CID: 19286553
• Molecular Formula: C24H16F4N4O4
• Molecular Weight: 500.41 g/mol
• Exact Mass: 500.11
• IUPAC Name: 3-[(4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
• SMILES: O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C24H16F4N4O4/c25-19-11-20(26)23(28)18(22(19)27)12-31-9-8-21(30-31)29-24(33)15-3-1-2-14(10-15)13-36-17-6-4-16(5-7-17)32(34)35/h1-11H,12-13H2,(H,29,30,33)
• InChIKey: QBPQAAMKSRRJBP-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.41
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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 3-[(4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide?

The IUPAC name of 3-[(4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide (CID 19286553) is 3-[(4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide.

What is the SMILES notation for 3-[(4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide?

The canonical SMILES for 3-[(4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide is O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1.

What is the InChIKey of 3-[(4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide?

The InChIKey is QBPQAAMKSRRJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F4N4O4/c25-19-11-20(26)23(28)18(22(19)27)12-31-9-8-21(30-31)29-24(33)15-3-1-2-14(10-15)13-36-17-6-4-16(5-7-17)32(34)35/h1-11H,12-13H2,(H,29,30,33).

What are the key properties of 3-[(4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide?

3-[(4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide has a molecular weight of 500.41 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 19286553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).