(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide

C21H19Cl2N3O2 — CID 8864886

About (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide

(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide (PubChem CID 8864886) has the molecular formula C21H19Cl2N3O2 and a molecular weight of 416.31 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide
• PubChem CID: 8864886
• Molecular Formula: C21H19Cl2N3O2
• Molecular Weight: 416.31 g/mol
• Exact Mass: 415.09
• IUPAC Name: (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide
• SMILES: COc1cccc(Cn2nc(C)c(/C=C/C(=O)Nc3ccccc3Cl)c2Cl)c1
• InChI: InChI=1S/C21H19Cl2N3O2/c1-14-17(10-11-20(27)24-19-9-4-3-8-18(19)22)21(23)26(25-14)13-15-6-5-7-16(12-15)28-2/h3-12H,13H2,1-2H3,(H,24,27)/b11-10+
• InChIKey: NLIORPGTJHPIRC-ZHACJKMWSA-N
• XLogP: 5.21
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.31
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide?

The IUPAC name of (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide (CID 8864886) is (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide is COc1cccc(Cn2nc(C)c(/C=C/C(=O)Nc3ccccc3Cl)c2Cl)c1.

What is the InChIKey of (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide?

The InChIKey is NLIORPGTJHPIRC-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2/c1-14-17(10-11-20(27)24-19-9-4-3-8-18(19)22)21(23)26(25-14)13-15-6-5-7-16(12-15)28-2/h3-12H,13H2,1-2H3,(H,24,27)/b11-10+.

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

(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide has a molecular weight of 416.31 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 8864886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).