3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide

C21H18Cl2F3N3O4S — CID 19554290

About 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide

3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide (PubChem CID 19554290) has the molecular formula C21H18Cl2F3N3O4S and a molecular weight of 536.36 g/mol. Its IUPAC name is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide
• PubChem CID: 19554290
• Molecular Formula: C21H18Cl2F3N3O4S
• Molecular Weight: 536.36 g/mol
• Exact Mass: 535.03
• IUPAC Name: 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide
• SMILES: COc1cc(NC(=O)CCn2nc(C(F)(F)F)c(Cl)c2C)cc(S(=O)(=O)c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C21H18Cl2F3N3O4S/c1-12-19(23)20(21(24,25)26)28-29(12)8-7-18(30)27-14-9-15(33-2)11-17(10-14)34(31,32)16-5-3-13(22)4-6-16/h3-6,9-11H,7-8H2,1-2H3,(H,27,30)
• InChIKey: KAXUNQJIOYCJIP-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.36
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide?

The IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide (CID 19554290) is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide.

What is the SMILES notation for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide?

The canonical SMILES for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide is COc1cc(NC(=O)CCn2nc(C(F)(F)F)c(Cl)c2C)cc(S(=O)(=O)c2ccc(Cl)cc2)c1.

What is the InChIKey of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide?

The InChIKey is KAXUNQJIOYCJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N3O4S/c1-12-19(23)20(21(24,25)26)28-29(12)8-7-18(30)27-14-9-15(33-2)11-17(10-14)34(31,32)16-5-3-13(22)4-6-16/h3-6,9-11H,7-8H2,1-2H3,(H,27,30).

What are the key properties of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide?

3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide has a molecular weight of 536.36 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide is sourced from PubChem (CID 19554290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).