(E)-3-(2-chloro-6-fluorophenyl)-N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]prop-2-enamide

C27H23ClFN3O2 — CID 6003432

About (E)-3-(2-chloro-6-fluorophenyl)-N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]prop-2-enamide

(E)-3-(2-chloro-6-fluorophenyl)-N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]prop-2-enamide (PubChem CID 6003432) has the molecular formula C27H23ClFN3O2 and a molecular weight of 475.95 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2-chloro-6-fluorophenyl)-N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]prop-2-enamide
• PubChem CID: 6003432
• Molecular Formula: C27H23ClFN3O2
• Molecular Weight: 475.95 g/mol
• Exact Mass: 475.15
• IUPAC Name: (E)-3-(2-chloro-6-fluorophenyl)-N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]prop-2-enamide
• SMILES: Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)/C=C/c1c(F)cccc1Cl
• InChI: InChI=1S/C27H23ClFN3O2/c1-18-27(30-26(33)15-14-23-24(28)12-7-13-25(23)29)19(2)32(31-18)17-20-8-6-11-22(16-20)34-21-9-4-3-5-10-21/h3-16H,17H2,1-2H3,(H,30,33)/b15-14+
• InChIKey: DBVPQFPMVNULLI-CCEZHUSRSA-N
• XLogP: 6.78
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.95
LogP ≤ 5	6.78
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-(2-chloro-6-fluorophenyl)-N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]prop-2-enamide?

The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]prop-2-enamide (CID 6003432) is (E)-3-(2-chloro-6-fluorophenyl)-N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]prop-2-enamide?

The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]prop-2-enamide is Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)/C=C/c1c(F)cccc1Cl.

What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]prop-2-enamide?

The InChIKey is DBVPQFPMVNULLI-CCEZHUSRSA-N. The full InChI is InChI=1S/C27H23ClFN3O2/c1-18-27(30-26(33)15-14-23-24(28)12-7-13-25(23)29)19(2)32(31-18)17-20-8-6-11-22(16-20)34-21-9-4-3-5-10-21/h3-16H,17H2,1-2H3,(H,30,33)/b15-14+.

What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]prop-2-enamide?

(E)-3-(2-chloro-6-fluorophenyl)-N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]prop-2-enamide has a molecular weight of 475.95 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chloro-6-fluorophenyl)-N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 6003432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).