(Z)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3-diphenylprop-2-enamide

C27H23Cl2N3O — CID 19335964

About (Z)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3-diphenylprop-2-enamide

(Z)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3-diphenylprop-2-enamide (PubChem CID 19335964) has the molecular formula C27H23Cl2N3O and a molecular weight of 476.41 g/mol. Its IUPAC name is (Z)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3-diphenylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3-diphenylprop-2-enamide
• PubChem CID: 19335964
• Molecular Formula: C27H23Cl2N3O
• Molecular Weight: 476.41 g/mol
• Exact Mass: 475.12
• IUPAC Name: (Z)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3-diphenylprop-2-enamide
• SMILES: Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)/C(=C\c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H23Cl2N3O/c1-18-26(19(2)32(31-18)17-23-24(28)14-9-15-25(23)29)30-27(33)22(21-12-7-4-8-13-21)16-20-10-5-3-6-11-20/h3-16H,17H2,1-2H3,(H,30,33)/b22-16-
• InChIKey: BRFASDVXWPUWLU-JWGURIENSA-N
• XLogP: 7.03
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.41
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3-diphenylprop-2-enamide?

The IUPAC name of (Z)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3-diphenylprop-2-enamide (CID 19335964) is (Z)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3-diphenylprop-2-enamide.

What is the SMILES notation for (Z)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3-diphenylprop-2-enamide?

The canonical SMILES for (Z)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3-diphenylprop-2-enamide is Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)/C(=C\c1ccccc1)c1ccccc1.

What is the InChIKey of (Z)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3-diphenylprop-2-enamide?

The InChIKey is BRFASDVXWPUWLU-JWGURIENSA-N. The full InChI is InChI=1S/C27H23Cl2N3O/c1-18-26(19(2)32(31-18)17-23-24(28)14-9-15-25(23)29)30-27(33)22(21-12-7-4-8-13-21)16-20-10-5-3-6-11-20/h3-16H,17H2,1-2H3,(H,30,33)/b22-16-.

What are the key properties of (Z)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3-diphenylprop-2-enamide?

(Z)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3-diphenylprop-2-enamide has a molecular weight of 476.41 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3-diphenylprop-2-enamide is sourced from PubChem (CID 19335964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).