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

C34H36N6O4S — CID 21097093

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

3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide (PubChem CID 21097093) has the molecular formula C34H36N6O4S and a molecular weight of 624.77 g/mol. Its IUPAC name is 3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide
• PubChem CID: 21097093
• Molecular Formula: C34H36N6O4S
• Molecular Weight: 624.77 g/mol
• Exact Mass: 624.25
• IUPAC Name: 3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide
• SMILES: CCc1c(-c2cn(-c3cc(C(=O)Nc4cc(C5(C)CC5)cc(NS(C)(=O)=O)c4OC)ccc3C)cn2)cnn1-c1ccccc1
• InChI: InChI=1S/C34H36N6O4S/c1-6-30-26(19-36-40(30)25-10-8-7-9-11-25)29-20-39(21-35-29)31-16-23(13-12-22(31)2)33(41)37-27-17-24(34(3)14-15-34)18-28(32(27)44-4)38-45(5,42)43/h7-13,16-21,38H,6,14-15H2,1-5H3,(H,37,41)
• InChIKey: HROMRIRTESLDGT-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 120.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.77
LogP ≤ 5	6.28
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-(1-methylcyclopropyl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide (CID 21097093) is 3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)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-(1-methylcyclopropyl)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide is CCc1c(-c2cn(-c3cc(C(=O)Nc4cc(C5(C)CC5)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-(1-methylcyclopropyl)phenyl]-4-methylbenzamide?

The InChIKey is HROMRIRTESLDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O4S/c1-6-30-26(19-36-40(30)25-10-8-7-9-11-25)29-20-39(21-35-29)31-16-23(13-12-22(31)2)33(41)37-27-17-24(34(3)14-15-34)18-28(32(27)44-4)38-45(5,42)43/h7-13,16-21,38H,6,14-15H2,1-5H3,(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-(1-methylcyclopropyl)phenyl]-4-methylbenzamide?

3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide has a molecular weight of 624.77 g/mol, XLogP of 6.28, 10 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-(1-methylcyclopropyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 21097093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).