(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide

C27H23ClFN3O3 — CID 19410366

About (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide

(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide (PubChem CID 19410366) has the molecular formula C27H23ClFN3O3 and a molecular weight of 491.95 g/mol. Its IUPAC name is (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
• PubChem CID: 19410366
• Molecular Formula: C27H23ClFN3O3
• Molecular Weight: 491.95 g/mol
• Exact Mass: 491.14
• IUPAC Name: (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)Nc2cnn(Cc3c(F)cccc3Cl)c2)cc1COc1ccccc1
• InChI: InChI=1S/C27H23ClFN3O3/c1-34-26-12-10-19(14-20(26)18-35-22-6-3-2-4-7-22)11-13-27(33)31-21-15-30-32(16-21)17-23-24(28)8-5-9-25(23)29/h2-16H,17-18H2,1H3,(H,31,33)/b13-11+
• InChIKey: WUEQCJXCVBNIAM-ACCUITESSA-N
• XLogP: 5.96
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.95
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide (CID 19410366) is (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cnn(Cc3c(F)cccc3Cl)c2)cc1COc1ccccc1.

What is the InChIKey of (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide?

The InChIKey is WUEQCJXCVBNIAM-ACCUITESSA-N. The full InChI is InChI=1S/C27H23ClFN3O3/c1-34-26-12-10-19(14-20(26)18-35-22-6-3-2-4-7-22)11-13-27(33)31-21-15-30-32(16-21)17-23-24(28)8-5-9-25(23)29/h2-16H,17-18H2,1H3,(H,31,33)/b13-11+.

What are the key properties of (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide?

(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide has a molecular weight of 491.95 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 19410366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).