3-[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanenitrile

C19H14ClF4N7O — CID 172554476

IUPAC3-[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CCC(c1ccc(F)cc1C(F)(F)F)c1nnc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIInChI=1S/C19H14ClF4N7O/c20-16-14(8-26-29-18(16)32)30-5-6-31-15(9-30)27-28-17(31)12(3-4-25)11-2-1-10(21)7-13(11)19(22,23)24/h1-2,7-8,12H,3,5-6,9H2,(H,29,32)
InChIKeySBEQUSLFMOIDCM-UHFFFAOYSA-N
MW467.81 g/mol
LogP3.24
Rot. Bonds4

About 3-[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanenitrile

3-[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanenitrile (PubChem CID 172554476) has the molecular formula C19H14ClF4N7O and a molecular weight of 467.81 g/mol. Its IUPAC name is 3-[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name3-[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanenitrile
PubChem CID172554476
Molecular FormulaC19H14ClF4N7O
Molecular Weight467.81 g/mol
Exact Mass467.09
IUPAC Name3-[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CCC(c1ccc(F)cc1C(F)(F)F)c1nnc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIInChI=1S/C19H14ClF4N7O/c20-16-14(8-26-29-18(16)32)30-5-6-31-15(9-30)27-28-17(31)12(3-4-25)11-2-1-10(21)7-13(11)19(22,23)24/h1-2,7-8,12H,3,5-6,9H2,(H,29,32)
InChIKeySBEQUSLFMOIDCM-UHFFFAOYSA-N
XLogP3.24
TPSA103.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.81
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanenitrile?
The IUPAC name of 3-[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanenitrile (CID 172554476) is 3-[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for 3-[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanenitrile?
The canonical SMILES for 3-[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanenitrile is N#CCC(c1ccc(F)cc1C(F)(F)F)c1nnc2n1CCN(c1cn[nH]c(=O)c1Cl)C2.
What is the InChIKey of 3-[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanenitrile?
The InChIKey is SBEQUSLFMOIDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF4N7O/c20-16-14(8-26-29-18(16)32)30-5-6-31-15(9-30)27-28-17(31)12(3-4-25)11-2-1-10(21)7-13(11)19(22,23)24/h1-2,7-8,12H,3,5-6,9H2,(H,29,32).
What are the key properties of 3-[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanenitrile?
3-[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanenitrile has a molecular weight of 467.81 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 172554476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).