3-chloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide

C17H14Cl2F3N3OS — CID 19326176

About 3-chloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide (PubChem CID 19326176) has the molecular formula C17H14Cl2F3N3OS and a molecular weight of 436.29 g/mol. Its IUPAC name is 3-chloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 19326176
• Molecular Formula: C17H14Cl2F3N3OS
• Molecular Weight: 436.29 g/mol
• Exact Mass: 435.02
• IUPAC Name: 3-chloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide
• SMILES: Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)c1sc2ccccc2c1Cl
• InChI: InChI=1S/C17H14Cl2F3N3OS/c1-9-12(18)15(17(20,21)22)24-25(9)8-4-7-23-16(26)14-13(19)10-5-2-3-6-11(10)27-14/h2-3,5-6H,4,7-8H2,1H3,(H,23,26)
• InChIKey: WZNUEEUUGGDUNY-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.29
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide (CID 19326176) is 3-chloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide is Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)c1sc2ccccc2c1Cl.

What is the InChIKey of 3-chloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide?

The InChIKey is WZNUEEUUGGDUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F3N3OS/c1-9-12(18)15(17(20,21)22)24-25(9)8-4-7-23-16(26)14-13(19)10-5-2-3-6-11(10)27-14/h2-3,5-6H,4,7-8H2,1H3,(H,23,26).

What are the key properties of 3-chloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide?

3-chloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide has a molecular weight of 436.29 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 19326176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).