4-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide

C24H21ClFN3O2S — CID 19486813

About 4-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide

4-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide (PubChem CID 19486813) has the molecular formula C24H21ClFN3O2S and a molecular weight of 469.97 g/mol. Its IUPAC name is 4-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide
• PubChem CID: 19486813
• Molecular Formula: C24H21ClFN3O2S
• Molecular Weight: 469.97 g/mol
• Exact Mass: 469.10
• IUPAC Name: 4-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide
• SMILES: Cc1cc(Cl)ccc1OCc1csc(C(=O)Nc2cc(C)n(Cc3ccccc3F)n2)c1
• InChI: InChI=1S/C24H21ClFN3O2S/c1-15-9-19(25)7-8-21(15)31-13-17-11-22(32-14-17)24(30)27-23-10-16(2)29(28-23)12-18-5-3-4-6-20(18)26/h3-11,14H,12-13H2,1-2H3,(H,27,28,30)
• InChIKey: IQNHAWDQCYFSAY-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.97
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide?

The IUPAC name of 4-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide (CID 19486813) is 4-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide.

What is the SMILES notation for 4-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide?

The canonical SMILES for 4-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide is Cc1cc(Cl)ccc1OCc1csc(C(=O)Nc2cc(C)n(Cc3ccccc3F)n2)c1.

What is the InChIKey of 4-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide?

The InChIKey is IQNHAWDQCYFSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O2S/c1-15-9-19(25)7-8-21(15)31-13-17-11-22(32-14-17)24(30)27-23-10-16(2)29(28-23)12-18-5-3-4-6-20(18)26/h3-11,14H,12-13H2,1-2H3,(H,27,28,30).

What are the key properties of 4-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide?

4-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide has a molecular weight of 469.97 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 19486813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).