3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide

C20H19IN4O4 — CID 19549945

About 3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide

3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide (PubChem CID 19549945) has the molecular formula C20H19IN4O4 and a molecular weight of 506.30 g/mol. Its IUPAC name is 3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide.

Molecular Properties

• Compound Name: 3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
• PubChem CID: 19549945
• Molecular Formula: C20H19IN4O4
• Molecular Weight: 506.30 g/mol
• Exact Mass: 506.05
• IUPAC Name: 3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
• SMILES: Cc1cccc(Oc2cc(NC(=O)CCn3cc(I)c(C)n3)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C20H19IN4O4/c1-13-4-3-5-17(8-13)29-18-10-15(9-16(11-18)25(27)28)22-20(26)6-7-24-12-19(21)14(2)23-24/h3-5,8-12H,6-7H2,1-2H3,(H,22,26)
• InChIKey: LYHHOCXNAWNOFS-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.30
LogP ≤ 5	4.83
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-(3-methylphenoxy)-5-nitrophenyl]propanamide?

The IUPAC name of 3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide (CID 19549945) is 3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide.

What is the SMILES notation for 3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide?

The canonical SMILES for 3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide is Cc1cccc(Oc2cc(NC(=O)CCn3cc(I)c(C)n3)cc([N+](=O)[O-])c2)c1.

What is the InChIKey of 3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide?

The InChIKey is LYHHOCXNAWNOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19IN4O4/c1-13-4-3-5-17(8-13)29-18-10-15(9-16(11-18)25(27)28)22-20(26)6-7-24-12-19(21)14(2)23-24/h3-5,8-12H,6-7H2,1-2H3,(H,22,26).

What are the key properties of 3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide?

3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide has a molecular weight of 506.30 g/mol, XLogP of 4.83, 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-(3-methylphenoxy)-5-nitrophenyl]propanamide is sourced from PubChem (CID 19549945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).