3-(difluoromethyl)-1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide

C21H18F2N4O2S — CID 118734994

About 3-(difluoromethyl)-1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide

3-(difluoromethyl)-1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide (PubChem CID 118734994) has the molecular formula C21H18F2N4O2S and a molecular weight of 428.46 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(difluoromethyl)-1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide
• PubChem CID: 118734994
• Molecular Formula: C21H18F2N4O2S
• Molecular Weight: 428.46 g/mol
• Exact Mass: 428.11
• IUPAC Name: 3-(difluoromethyl)-1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide
• SMILES: Cc1ccc(CSc2nc3cc(NC(=O)c4cn(C)nc4C(F)F)ccc3o2)cc1
• InChI: InChI=1S/C21H18F2N4O2S/c1-12-3-5-13(6-4-12)11-30-21-25-16-9-14(7-8-17(16)29-21)24-20(28)15-10-27(2)26-18(15)19(22)23/h3-10,19H,11H2,1-2H3,(H,24,28)
• InChIKey: XWZDCJJYLJVNLJ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.46
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide?

The IUPAC name of 3-(difluoromethyl)-1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide (CID 118734994) is 3-(difluoromethyl)-1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 3-(difluoromethyl)-1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide?

The canonical SMILES for 3-(difluoromethyl)-1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide is Cc1ccc(CSc2nc3cc(NC(=O)c4cn(C)nc4C(F)F)ccc3o2)cc1.

What is the InChIKey of 3-(difluoromethyl)-1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide?

The InChIKey is XWZDCJJYLJVNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2S/c1-12-3-5-13(6-4-12)11-30-21-25-16-9-14(7-8-17(16)29-21)24-20(28)15-10-27(2)26-18(15)19(22)23/h3-10,19H,11H2,1-2H3,(H,24,28).

What are the key properties of 3-(difluoromethyl)-1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide?

3-(difluoromethyl)-1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide has a molecular weight of 428.46 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethyl)-1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 118734994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).