3-[5-(1-cyclopropyl-5-ethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide

C30H37N7O4S — CID 58861316

About 3-[5-(1-cyclopropyl-5-ethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide

3-[5-(1-cyclopropyl-5-ethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide (PubChem CID 58861316) has the molecular formula C30H37N7O4S and a molecular weight of 591.74 g/mol. Its IUPAC name is 3-[5-(1-cyclopropyl-5-ethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[5-(1-cyclopropyl-5-ethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide
• PubChem CID: 58861316
• Molecular Formula: C30H37N7O4S
• Molecular Weight: 591.74 g/mol
• Exact Mass: 591.26
• IUPAC Name: 3-[5-(1-cyclopropyl-5-ethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide
• SMILES: CCc1c(C2=CN(c3cc(C(=O)Nc4cc(C5(C)CC5)cc(NS(C)(=O)=O)c4OC)ccc3C)NN2)cnn1C1CC1
• InChI: InChI=1S/C30H37N7O4S/c1-6-26-22(16-31-37(26)21-9-10-21)25-17-36(35-33-25)27-13-19(8-7-18(27)2)29(38)32-23-14-20(30(3)11-12-30)15-24(28(23)41-4)34-42(5,39)40/h7-8,13-17,21,33-35H,6,9-12H2,1-5H3,(H,32,38)
• InChIKey: YIXLVABLKCEDEJ-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 129.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.74
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-cyclopropyl-5-ethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[5-(1-cyclopropyl-5-ethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide (CID 58861316) is 3-[5-(1-cyclopropyl-5-ethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[5-(1-cyclopropyl-5-ethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[5-(1-cyclopropyl-5-ethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide is CCc1c(C2=CN(c3cc(C(=O)Nc4cc(C5(C)CC5)cc(NS(C)(=O)=O)c4OC)ccc3C)NN2)cnn1C1CC1.

What is the InChIKey of 3-[5-(1-cyclopropyl-5-ethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide?

The InChIKey is YIXLVABLKCEDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O4S/c1-6-26-22(16-31-37(26)21-9-10-21)25-17-36(35-33-25)27-13-19(8-7-18(27)2)29(38)32-23-14-20(30(3)11-12-30)15-24(28(23)41-4)34-42(5,39)40/h7-8,13-17,21,33-35H,6,9-12H2,1-5H3,(H,32,38).

What are the key properties of 3-[5-(1-cyclopropyl-5-ethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide?

3-[5-(1-cyclopropyl-5-ethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide has a molecular weight of 591.74 g/mol, XLogP of 4.60, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(1-cyclopropyl-5-ethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58861316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).