(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol

C16H17F3N4O — CID 97243184

About (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol

(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol (PubChem CID 97243184) has the molecular formula C16H17F3N4O and a molecular weight of 338.33 g/mol. Its IUPAC name is (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
• PubChem CID: 97243184
• Molecular Formula: C16H17F3N4O
• Molecular Weight: 338.33 g/mol
• Exact Mass: 338.14
• IUPAC Name: (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
• SMILES: Cc1cc2ncn(C[C@H](O)Cn3ccc(C(F)(F)F)n3)c2cc1C
• InChI: InChI=1S/C16H17F3N4O/c1-10-5-13-14(6-11(10)2)22(9-20-13)7-12(24)8-23-4-3-15(21-23)16(17,18)19/h3-6,9,12,24H,7-8H2,1-2H3/t12-/m0/s1
• InChIKey: YOMKKJHEFWOPFB-LBPRGKRZSA-N
• XLogP: 2.93
• TPSA: 55.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.33
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?

The IUPAC name of (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol (CID 97243184) is (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol.

What is the SMILES notation for (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?

The canonical SMILES for (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol is Cc1cc2ncn(C[C@H](O)Cn3ccc(C(F)(F)F)n3)c2cc1C.

What is the InChIKey of (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?

The InChIKey is YOMKKJHEFWOPFB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17F3N4O/c1-10-5-13-14(6-11(10)2)22(9-20-13)7-12(24)8-23-4-3-15(21-23)16(17,18)19/h3-6,9,12,24H,7-8H2,1-2H3/t12-/m0/s1.

What are the key properties of (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?

(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol has a molecular weight of 338.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 97243184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).