2-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazole

C13H15F3N4 — CID 102802602

IUPAC2-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazole
SMILESCc1nn(C)cc1-c1nc2c([nH]1)CC(C(F)(F)F)CC2
InChIInChI=1S/C13H15F3N4/c1-7-9(6-20(2)19-7)12-17-10-4-3-8(13(14,15)16)5-11(10)18-12/h6,8H,3-5H2,1-2H3,(H,17,18)
InChIKeyHSMXIJRELGQLRQ-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.79
Rot. Bonds1

About 2-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazole

2-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazole (PubChem CID 102802602) has the molecular formula C13H15F3N4 and a molecular weight of 284.28 g/mol. Its IUPAC name is 2-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazole.

Molecular Properties

Compound Name2-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazole
PubChem CID102802602
Molecular FormulaC13H15F3N4
Molecular Weight284.28 g/mol
Exact Mass284.12
IUPAC Name2-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazole
SMILESCc1nn(C)cc1-c1nc2c([nH]1)CC(C(F)(F)F)CC2
InChIInChI=1S/C13H15F3N4/c1-7-9(6-20(2)19-7)12-17-10-4-3-8(13(14,15)16)5-11(10)18-12/h6,8H,3-5H2,1-2H3,(H,17,18)
InChIKeyHSMXIJRELGQLRQ-UHFFFAOYSA-N
XLogP2.79
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazole?
The IUPAC name of 2-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazole (CID 102802602) is 2-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazole.
What is the SMILES notation for 2-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazole?
The canonical SMILES for 2-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazole is Cc1nn(C)cc1-c1nc2c([nH]1)CC(C(F)(F)F)CC2.
What is the InChIKey of 2-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazole?
The InChIKey is HSMXIJRELGQLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4/c1-7-9(6-20(2)19-7)12-17-10-4-3-8(13(14,15)16)5-11(10)18-12/h6,8H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 2-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazole?
2-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazole has a molecular weight of 284.28 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazole is sourced from PubChem (CID 102802602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).