(E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide

C22H21ClFN3O2 — CID 19347005

About (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 19347005) has the molecular formula C22H21ClFN3O2 and a molecular weight of 413.88 g/mol. Its IUPAC name is (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 19347005
• Molecular Formula: C22H21ClFN3O2
• Molecular Weight: 413.88 g/mol
• Exact Mass: 413.13
• IUPAC Name: (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)Nc2c(C)nn(Cc3ccc(F)cc3Cl)c2C)cc1
• InChI: InChI=1S/C22H21ClFN3O2/c1-14-22(25-21(28)11-6-16-4-9-19(29-3)10-5-16)15(2)27(26-14)13-17-7-8-18(24)12-20(17)23/h4-12H,13H2,1-3H3,(H,25,28)/b11-6+
• InChIKey: KGMOBQGMCRMJFG-IZZDOVSWSA-N
• XLogP: 5.00
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.88
LogP ≤ 5	5.00
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)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide (CID 19347005) is (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2c(C)nn(Cc3ccc(F)cc3Cl)c2C)cc1.

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

The InChIKey is KGMOBQGMCRMJFG-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H21ClFN3O2/c1-14-22(25-21(28)11-6-16-4-9-19(29-3)10-5-16)15(2)27(26-14)13-17-7-8-18(24)12-20(17)23/h4-12H,13H2,1-3H3,(H,25,28)/b11-6+.

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

(E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 413.88 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19347005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).