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

C19H17ClF3N3OS — CID 19297894

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

3-chloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide (PubChem CID 19297894) has the molecular formula C19H17ClF3N3OS and a molecular weight of 427.88 g/mol. Its IUPAC name is 3-chloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 19297894
• Molecular Formula: C19H17ClF3N3OS
• Molecular Weight: 427.88 g/mol
• Exact Mass: 427.07
• IUPAC Name: 3-chloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide
• SMILES: O=C(NCCCn1nc(C(F)(F)F)cc1C1CC1)c1sc2ccccc2c1Cl
• InChI: InChI=1S/C19H17ClF3N3OS/c20-16-12-4-1-2-5-14(12)28-17(16)18(27)24-8-3-9-26-13(11-6-7-11)10-15(25-26)19(21,22)23/h1-2,4-5,10-11H,3,6-9H2,(H,24,27)
• InChIKey: NUKQPQWJVISSIK-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.88
LogP ≤ 5	5.47
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-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide (CID 19297894) is 3-chloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for 3-chloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide is O=C(NCCCn1nc(C(F)(F)F)cc1C1CC1)c1sc2ccccc2c1Cl.

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

The InChIKey is NUKQPQWJVISSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3OS/c20-16-12-4-1-2-5-14(12)28-17(16)18(27)24-8-3-9-26-13(11-6-7-11)10-15(25-26)19(21,22)23/h1-2,4-5,10-11H,3,6-9H2,(H,24,27).

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

3-chloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide has a molecular weight of 427.88 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 19297894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).