N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide

C21H22N6O — CID 91640158

About N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide

N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide (PubChem CID 91640158) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
• PubChem CID: 91640158
• Molecular Formula: C21H22N6O
• Molecular Weight: 374.45 g/mol
• Exact Mass: 374.19
• IUPAC Name: N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
• SMILES: CC[C@H](C)[C@H](NC(=O)c1cc(-c2cccnc2)n[nH]1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C21H22N6O/c1-3-13(2)19(20-23-15-8-4-5-9-16(15)24-20)25-21(28)18-11-17(26-27-18)14-7-6-10-22-12-14/h4-13,19H,3H2,1-2H3,(H,23,24)(H,25,28)(H,26,27)/t13-,19-/m0/s1
• InChIKey: GTAMDUNMVNGYOC-DJJJIMSYSA-N
• XLogP: 3.87
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.45
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide?

The IUPAC name of N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide (CID 91640158) is N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide.

What is the SMILES notation for N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide?

The canonical SMILES for N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide is CC[C@H](C)[C@H](NC(=O)c1cc(-c2cccnc2)n[nH]1)c1nc2ccccc2[nH]1.

What is the InChIKey of N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide?

The InChIKey is GTAMDUNMVNGYOC-DJJJIMSYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-3-13(2)19(20-23-15-8-4-5-9-16(15)24-20)25-21(28)18-11-17(26-27-18)14-7-6-10-22-12-14/h4-13,19H,3H2,1-2H3,(H,23,24)(H,25,28)(H,26,27)/t13-,19-/m0/s1.

What are the key properties of N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide?

N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide has a molecular weight of 374.45 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 91640158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).