N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-(4-chloropyrazol-1-yl)propanamide

C19H16Cl2N4O4 — CID 19539679

About N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-(4-chloropyrazol-1-yl)propanamide

N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-(4-chloropyrazol-1-yl)propanamide (PubChem CID 19539679) has the molecular formula C19H16Cl2N4O4 and a molecular weight of 435.27 g/mol. Its IUPAC name is N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-(4-chloropyrazol-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-(4-chloropyrazol-1-yl)propanamide
• PubChem CID: 19539679
• Molecular Formula: C19H16Cl2N4O4
• Molecular Weight: 435.27 g/mol
• Exact Mass: 434.05
• IUPAC Name: N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-(4-chloropyrazol-1-yl)propanamide
• SMILES: Cc1cc(Cl)ccc1Oc1cc(NC(=O)CCn2cc(Cl)cn2)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C19H16Cl2N4O4/c1-12-6-13(20)2-3-18(12)29-17-8-15(7-16(9-17)25(27)28)23-19(26)4-5-24-11-14(21)10-22-24/h2-3,6-11H,4-5H2,1H3,(H,23,26)
• InChIKey: SBQZAVYDGKPFJI-UHFFFAOYSA-N
• XLogP: 5.23
• 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	435.27
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-(4-chloropyrazol-1-yl)propanamide?

The IUPAC name of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-(4-chloropyrazol-1-yl)propanamide (CID 19539679) is N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-(4-chloropyrazol-1-yl)propanamide.

What is the SMILES notation for N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-(4-chloropyrazol-1-yl)propanamide?

The canonical SMILES for N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-(4-chloropyrazol-1-yl)propanamide is Cc1cc(Cl)ccc1Oc1cc(NC(=O)CCn2cc(Cl)cn2)cc([N+](=O)[O-])c1.

What is the InChIKey of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-(4-chloropyrazol-1-yl)propanamide?

The InChIKey is SBQZAVYDGKPFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O4/c1-12-6-13(20)2-3-18(12)29-17-8-15(7-16(9-17)25(27)28)23-19(26)4-5-24-11-14(21)10-22-24/h2-3,6-11H,4-5H2,1H3,(H,23,26).

What are the key properties of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-(4-chloropyrazol-1-yl)propanamide?

N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-(4-chloropyrazol-1-yl)propanamide has a molecular weight of 435.27 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-(4-chloropyrazol-1-yl)propanamide is sourced from PubChem (CID 19539679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).