3-[7-methoxy-2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C14H13F3N4O2 — CID 24802801

IUPAC3-[7-methoxy-2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCOc1ccc(C2=NNC(=O)CC2C)c2nc(C(F)(F)F)[nH]c12
InChIInChI=1S/C14H13F3N4O2/c1-6-5-9(22)20-21-10(6)7-3-4-8(23-2)12-11(7)18-13(19-12)14(15,16)17/h3-4,6H,5H2,1-2H3,(H,18,19)(H,20,22)
InChIKeyLEPWMRXBYJXALY-UHFFFAOYSA-N
MW326.28 g/mol
LogP2.45
Rot. Bonds2

About 3-[7-methoxy-2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

3-[7-methoxy-2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 24802801) has the molecular formula C14H13F3N4O2 and a molecular weight of 326.28 g/mol. Its IUPAC name is 3-[7-methoxy-2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[7-methoxy-2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID24802801
Molecular FormulaC14H13F3N4O2
Molecular Weight326.28 g/mol
Exact Mass326.10
IUPAC Name3-[7-methoxy-2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCOc1ccc(C2=NNC(=O)CC2C)c2nc(C(F)(F)F)[nH]c12
InChIInChI=1S/C14H13F3N4O2/c1-6-5-9(22)20-21-10(6)7-3-4-8(23-2)12-11(7)18-13(19-12)14(15,16)17/h3-4,6H,5H2,1-2H3,(H,18,19)(H,20,22)
InChIKeyLEPWMRXBYJXALY-UHFFFAOYSA-N
XLogP2.45
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[7-methoxy-2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[7-methoxy-2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 24802801) is 3-[7-methoxy-2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[7-methoxy-2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[7-methoxy-2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is COc1ccc(C2=NNC(=O)CC2C)c2nc(C(F)(F)F)[nH]c12.
What is the InChIKey of 3-[7-methoxy-2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is LEPWMRXBYJXALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2/c1-6-5-9(22)20-21-10(6)7-3-4-8(23-2)12-11(7)18-13(19-12)14(15,16)17/h3-4,6H,5H2,1-2H3,(H,18,19)(H,20,22).
What are the key properties of 3-[7-methoxy-2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[7-methoxy-2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 326.28 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-methoxy-2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 24802801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).