1-(3-chlorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C19H16ClF3N4OS — CID 24666349

About 1-(3-chlorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(3-chlorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 24666349) has the molecular formula C19H16ClF3N4OS and a molecular weight of 440.88 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 24666349
• Molecular Formula: C19H16ClF3N4OS
• Molecular Weight: 440.88 g/mol
• Exact Mass: 440.07
• IUPAC Name: 1-(3-chlorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: CC1CCc2nc(NC(=O)c3cnn(-c4cccc(Cl)c4)c3C(F)(F)F)sc2C1
• InChI: InChI=1S/C19H16ClF3N4OS/c1-10-5-6-14-15(7-10)29-18(25-14)26-17(28)13-9-24-27(16(13)19(21,22)23)12-4-2-3-11(20)8-12/h2-4,8-10H,5-7H2,1H3,(H,25,26,28)
• InChIKey: FSLSOYQFGOTKPL-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.88
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of 1-(3-chlorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 24666349) is 1-(3-chlorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for 1-(3-chlorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for 1-(3-chlorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CC1CCc2nc(NC(=O)c3cnn(-c4cccc(Cl)c4)c3C(F)(F)F)sc2C1.

What is the InChIKey of 1-(3-chlorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is FSLSOYQFGOTKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4OS/c1-10-5-6-14-15(7-10)29-18(25-14)26-17(28)13-9-24-27(16(13)19(21,22)23)12-4-2-3-11(20)8-12/h2-4,8-10H,5-7H2,1H3,(H,25,26,28).

What are the key properties of 1-(3-chlorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

1-(3-chlorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 440.88 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 24666349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).