4-methyl-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(1H-pyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C22H28N8O2 — CID 139553825

About 4-methyl-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(1H-pyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

4-methyl-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(1H-pyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 139553825) has the molecular formula C22H28N8O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 4-methyl-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(1H-pyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(1H-pyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 139553825
• Molecular Formula: C22H28N8O2
• Molecular Weight: 436.52 g/mol
• Exact Mass: 436.23
• IUPAC Name: 4-methyl-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(1H-pyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
• SMILES: CC1CC(C(=O)NCc2ccc3c(c2)nnn3C)N(C(=O)C2CC(c3cn[nH]c3)CN2)C1
• InChI: InChI=1S/C22H28N8O2/c1-13-5-20(21(31)24-8-14-3-4-19-17(6-14)27-28-29(19)2)30(12-13)22(32)18-7-15(9-23-18)16-10-25-26-11-16/h3-4,6,10-11,13,15,18,20,23H,5,7-9,12H2,1-2H3,(H,24,31)(H,25,26)
• InChIKey: UGORALDWURIJMC-UHFFFAOYSA-N
• XLogP: 0.69
• TPSA: 120.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.52
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(1H-pyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of 4-methyl-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(1H-pyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 139553825) is 4-methyl-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(1H-pyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 4-methyl-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(1H-pyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 4-methyl-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(1H-pyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is CC1CC(C(=O)NCc2ccc3c(c2)nnn3C)N(C(=O)C2CC(c3cn[nH]c3)CN2)C1.

What is the InChIKey of 4-methyl-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(1H-pyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is UGORALDWURIJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O2/c1-13-5-20(21(31)24-8-14-3-4-19-17(6-14)27-28-29(19)2)30(12-13)22(32)18-7-15(9-23-18)16-10-25-26-11-16/h3-4,6,10-11,13,15,18,20,23H,5,7-9,12H2,1-2H3,(H,24,31)(H,25,26).

What are the key properties of 4-methyl-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(1H-pyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

4-methyl-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(1H-pyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(1H-pyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).