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

C28H25ClFN3O3 — CID 19409341

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

(E)-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide (PubChem CID 19409341) has the molecular formula C28H25ClFN3O3 and a molecular weight of 505.98 g/mol. Its IUPAC name is (E)-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
• PubChem CID: 19409341
• Molecular Formula: C28H25ClFN3O3
• Molecular Weight: 505.98 g/mol
• Exact Mass: 505.16
• IUPAC Name: (E)-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)Nc2nn(Cc3ccccc3F)cc2Cl)cc1COc1ccccc1C
• InChI: InChI=1S/C28H25ClFN3O3/c1-19-7-3-6-10-25(19)36-18-22-15-20(11-13-26(22)35-2)12-14-27(34)31-28-23(29)17-33(32-28)16-21-8-4-5-9-24(21)30/h3-15,17H,16,18H2,1-2H3,(H,31,32,34)/b14-12+
• InChIKey: ZMTQKRHPKRALBQ-WYMLVPIESA-N
• XLogP: 6.27
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.98
LogP ≤ 5	6.27
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-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide (CID 19409341) is (E)-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2nn(Cc3ccccc3F)cc2Cl)cc1COc1ccccc1C.

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

The InChIKey is ZMTQKRHPKRALBQ-WYMLVPIESA-N. The full InChI is InChI=1S/C28H25ClFN3O3/c1-19-7-3-6-10-25(19)36-18-22-15-20(11-13-26(22)35-2)12-14-27(34)31-28-23(29)17-33(32-28)16-21-8-4-5-9-24(21)30/h3-15,17H,16,18H2,1-2H3,(H,31,32,34)/b14-12+.

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

(E)-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide has a molecular weight of 505.98 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 19409341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).