1-butan-2-yl-5-methyl-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]pyrazole-4-carboxamide

C21H28N6O2 — CID 119047356

About 1-butan-2-yl-5-methyl-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]pyrazole-4-carboxamide

1-butan-2-yl-5-methyl-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]pyrazole-4-carboxamide (PubChem CID 119047356) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-butan-2-yl-5-methyl-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-butan-2-yl-5-methyl-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]pyrazole-4-carboxamide
• PubChem CID: 119047356
• Molecular Formula: C21H28N6O2
• Molecular Weight: 396.50 g/mol
• Exact Mass: 396.23
• IUPAC Name: 1-butan-2-yl-5-methyl-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]pyrazole-4-carboxamide
• SMILES: CCC(C)n1ncc(C(=O)Nc2ccc3nc(CN4CCOCC4)[nH]c3c2)c1C
• InChI: InChI=1S/C21H28N6O2/c1-4-14(2)27-15(3)17(12-22-27)21(28)23-16-5-6-18-19(11-16)25-20(24-18)13-26-7-9-29-10-8-26/h5-6,11-12,14H,4,7-10,13H2,1-3H3,(H,23,28)(H,24,25)
• InChIKey: YNFFGACCXSKOND-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 88.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.50
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5-methyl-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]pyrazole-4-carboxamide?

The IUPAC name of 1-butan-2-yl-5-methyl-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]pyrazole-4-carboxamide (CID 119047356) is 1-butan-2-yl-5-methyl-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-butan-2-yl-5-methyl-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]pyrazole-4-carboxamide?

The canonical SMILES for 1-butan-2-yl-5-methyl-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]pyrazole-4-carboxamide is CCC(C)n1ncc(C(=O)Nc2ccc3nc(CN4CCOCC4)[nH]c3c2)c1C.

What is the InChIKey of 1-butan-2-yl-5-methyl-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]pyrazole-4-carboxamide?

The InChIKey is YNFFGACCXSKOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-4-14(2)27-15(3)17(12-22-27)21(28)23-16-5-6-18-19(11-16)25-20(24-18)13-26-7-9-29-10-8-26/h5-6,11-12,14H,4,7-10,13H2,1-3H3,(H,23,28)(H,24,25).

What are the key properties of 1-butan-2-yl-5-methyl-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]pyrazole-4-carboxamide?

1-butan-2-yl-5-methyl-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]pyrazole-4-carboxamide has a molecular weight of 396.50 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-5-methyl-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 119047356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).