3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide

C20H16F3IN4O4 — CID 19550079

About 3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide

3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide (PubChem CID 19550079) has the molecular formula C20H16F3IN4O4 and a molecular weight of 560.27 g/mol. Its IUPAC name is 3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide
• PubChem CID: 19550079
• Molecular Formula: C20H16F3IN4O4
• Molecular Weight: 560.27 g/mol
• Exact Mass: 560.02
• IUPAC Name: 3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide
• SMILES: Cc1nn(CCC(=O)Nc2cc(Oc3cccc(C(F)(F)F)c3)cc([N+](=O)[O-])c2)cc1I
• InChI: InChI=1S/C20H16F3IN4O4/c1-12-18(24)11-27(26-12)6-5-19(29)25-14-8-15(28(30)31)10-17(9-14)32-16-4-2-3-13(7-16)20(21,22)23/h2-4,7-11H,5-6H2,1H3,(H,25,29)
• InChIKey: CIEMWZWTLCGAPG-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.27
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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-iodo-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide?

The IUPAC name of 3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide (CID 19550079) is 3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide.

What is the SMILES notation for 3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide?

The canonical SMILES for 3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide is Cc1nn(CCC(=O)Nc2cc(Oc3cccc(C(F)(F)F)c3)cc([N+](=O)[O-])c2)cc1I.

What is the InChIKey of 3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide?

The InChIKey is CIEMWZWTLCGAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3IN4O4/c1-12-18(24)11-27(26-12)6-5-19(29)25-14-8-15(28(30)31)10-17(9-14)32-16-4-2-3-13(7-16)20(21,22)23/h2-4,7-11H,5-6H2,1H3,(H,25,29).

What are the key properties of 3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide?

3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide has a molecular weight of 560.27 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide is sourced from PubChem (CID 19550079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).