[6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C12H14F3N3O5 — CID 170340304

IUPAC[6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCC(C)(C)OC(=O)N(C(=O)O)c1cc(C(F)(F)F)c(CO)nn1
InChIInChI=1S/C12H14F3N3O5/c1-11(2,3)23-10(22)18(9(20)21)8-4-6(12(13,14)15)7(5-19)16-17-8/h4,19H,5H2,1-3H3,(H,20,21)
InChIKeyZQVJZEOAIUXQPT-UHFFFAOYSA-N
MW337.25 g/mol
LogP2.41
Rot. Bonds2

About [6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 170340304) has the molecular formula C12H14F3N3O5 and a molecular weight of 337.25 g/mol. Its IUPAC name is [6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

Compound Name[6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
PubChem CID170340304
Molecular FormulaC12H14F3N3O5
Molecular Weight337.25 g/mol
Exact Mass337.09
IUPAC Name[6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCC(C)(C)OC(=O)N(C(=O)O)c1cc(C(F)(F)F)c(CO)nn1
InChIInChI=1S/C12H14F3N3O5/c1-11(2,3)23-10(22)18(9(20)21)8-4-6(12(13,14)15)7(5-19)16-17-8/h4,19H,5H2,1-3H3,(H,20,21)
InChIKeyZQVJZEOAIUXQPT-UHFFFAOYSA-N
XLogP2.41
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The IUPAC name of [6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 170340304) is [6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.
What is the SMILES notation for [6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The canonical SMILES for [6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is CC(C)(C)OC(=O)N(C(=O)O)c1cc(C(F)(F)F)c(CO)nn1.
What is the InChIKey of [6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The InChIKey is ZQVJZEOAIUXQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O5/c1-11(2,3)23-10(22)18(9(20)21)8-4-6(12(13,14)15)7(5-19)16-17-8/h4,19H,5H2,1-3H3,(H,20,21).
What are the key properties of [6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
[6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 337.25 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 170340304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).