(E)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide

C20H16Cl2N4O3 — CID 19337108

About (E)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 19337108) has the molecular formula C20H16Cl2N4O3 and a molecular weight of 431.28 g/mol. Its IUPAC name is (E)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 19337108
• Molecular Formula: C20H16Cl2N4O3
• Molecular Weight: 431.28 g/mol
• Exact Mass: 430.06
• IUPAC Name: (E)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide
• SMILES: Cc1cc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)nn1Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C20H16Cl2N4O3/c1-13-9-19(24-25(13)12-15-6-7-16(21)11-18(15)22)23-20(27)8-5-14-3-2-4-17(10-14)26(28)29/h2-11H,12H2,1H3,(H,23,24,27)/b8-5+
• InChIKey: DHDFYMWDRGYETG-VMPITWQZSA-N
• XLogP: 5.11
• TPSA: 90.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.28
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_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 (E)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide (CID 19337108) is (E)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide is Cc1cc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)nn1Cc1ccc(Cl)cc1Cl.

What is the InChIKey of (E)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide?

The InChIKey is DHDFYMWDRGYETG-VMPITWQZSA-N. The full InChI is InChI=1S/C20H16Cl2N4O3/c1-13-9-19(24-25(13)12-15-6-7-16(21)11-18(15)22)23-20(27)8-5-14-3-2-4-17(10-14)26(28)29/h2-11H,12H2,1H3,(H,23,24,27)/b8-5+.

What are the key properties of (E)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide?

(E)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 431.28 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 19337108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).