(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide

C29H27ClFN3O3 — CID 19335473

About (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide

(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide (PubChem CID 19335473) has the molecular formula C29H27ClFN3O3 and a molecular weight of 520.00 g/mol. Its IUPAC name is (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
• PubChem CID: 19335473
• Molecular Formula: C29H27ClFN3O3
• Molecular Weight: 520.00 g/mol
• Exact Mass: 519.17
• IUPAC Name: (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)Nc2cc(C)n(Cc3c(F)cccc3Cl)n2)cc1COc1ccccc1C
• InChI: InChI=1S/C29H27ClFN3O3/c1-19-7-4-5-10-26(19)37-18-22-16-21(11-13-27(22)36-3)12-14-29(35)32-28-15-20(2)34(33-28)17-23-24(30)8-6-9-25(23)31/h4-16H,17-18H2,1-3H3,(H,32,33,35)/b14-12+
• InChIKey: YASMYFQYJUQZTI-WYMLVPIESA-N
• XLogP: 6.58
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.00
LogP ≤ 5	6.58
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]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide (CID 19335473) is (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cc(C)n(Cc3c(F)cccc3Cl)n2)cc1COc1ccccc1C.

What is the InChIKey of (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide?

The InChIKey is YASMYFQYJUQZTI-WYMLVPIESA-N. The full InChI is InChI=1S/C29H27ClFN3O3/c1-19-7-4-5-10-26(19)37-18-22-16-21(11-13-27(22)36-3)12-14-29(35)32-28-15-20(2)34(33-28)17-23-24(30)8-6-9-25(23)31/h4-16H,17-18H2,1-3H3,(H,32,33,35)/b14-12+.

What are the key properties of (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide?

(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide has a molecular weight of 520.00 g/mol, XLogP of 6.58, 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]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 19335473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).