N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H16F3N5OS — CID 31911009

About N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 31911009) has the molecular formula C21H16F3N5OS and a molecular weight of 443.45 g/mol. Its IUPAC name is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 31911009
• Molecular Formula: C21H16F3N5OS
• Molecular Weight: 443.45 g/mol
• Exact Mass: 443.10
• IUPAC Name: N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: Cc1ccc(-c2csc(NC(=O)c3cnn(-c4ccccn4)c3C(F)(F)F)n2)cc1C
• InChI: InChI=1S/C21H16F3N5OS/c1-12-6-7-14(9-13(12)2)16-11-31-20(27-16)28-19(30)15-10-26-29(18(15)21(22,23)24)17-5-3-4-8-25-17/h3-11H,1-2H3,(H,27,28,30)
• InChIKey: HUBZDEXAPGMWCQ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.45
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 31911009) is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1ccc(-c2csc(NC(=O)c3cnn(-c4ccccn4)c3C(F)(F)F)n2)cc1C.

What is the InChIKey of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is HUBZDEXAPGMWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5OS/c1-12-6-7-14(9-13(12)2)16-11-31-20(27-16)28-19(30)15-10-26-29(18(15)21(22,23)24)17-5-3-4-8-25-17/h3-11H,1-2H3,(H,27,28,30).

What are the key properties of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?

N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 443.45 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 31911009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).