3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C31H29F3N6O4S — CID 21097094

About 3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 21097094) has the molecular formula C31H29F3N6O4S and a molecular weight of 638.67 g/mol. Its IUPAC name is 3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 21097094
• Molecular Formula: C31H29F3N6O4S
• Molecular Weight: 638.67 g/mol
• Exact Mass: 638.19
• IUPAC Name: 3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: CCc1c(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)cc(NS(C)(=O)=O)c4OC)ccc3C)cn2)cnn1-c1ccccc1
• InChI: InChI=1S/C31H29F3N6O4S/c1-5-27-23(16-36-40(27)22-9-7-6-8-10-22)26-17-39(18-35-26)28-13-20(12-11-19(28)2)30(41)37-24-14-21(31(32,33)34)15-25(29(24)44-3)38-45(4,42)43/h6-18,38H,5H2,1-4H3,(H,37,41)
• InChIKey: OGWIWIGPDACUTI-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 120.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.67
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 21097094) is 3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide is CCc1c(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)cc(NS(C)(=O)=O)c4OC)ccc3C)cn2)cnn1-c1ccccc1.

What is the InChIKey of 3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The InChIKey is OGWIWIGPDACUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O4S/c1-5-27-23(16-36-40(27)22-9-7-6-8-10-22)26-17-39(18-35-26)28-13-20(12-11-19(28)2)30(41)37-24-14-21(31(32,33)34)15-25(29(24)44-3)38-45(4,42)43/h6-18,38H,5H2,1-4H3,(H,37,41).

What are the key properties of 3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 638.67 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 21097094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).