3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanenitrile;1,1,1-trifluoroethane

C13H13F3N5+ — CID 162729603

IUPAC3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanenitrile;1,1,1-trifluoroethane
SMILESCC(F)(F)F.N#CCC[n+]1ccc(-c2ncccn2)cn1
InChIInChI=1S/C11H10N5.C2H3F3/c12-4-1-7-16-8-3-10(9-15-16)11-13-5-2-6-14-11;1-2(3,4)5/h2-3,5-6,8-9H,1,7H2;1H3/q+1;
InChIKeyXCCBUSSGFOMGDR-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.31
Rot. Bonds3

About 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanenitrile;1,1,1-trifluoroethane

3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanenitrile;1,1,1-trifluoroethane (PubChem CID 162729603) has the molecular formula C13H13F3N5+ and a molecular weight of 296.28 g/mol. Its IUPAC name is 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanenitrile;1,1,1-trifluoroethane.

Molecular Properties

Compound Name3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanenitrile;1,1,1-trifluoroethane
PubChem CID162729603
Molecular FormulaC13H13F3N5+
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanenitrile;1,1,1-trifluoroethane
SMILESCC(F)(F)F.N#CCC[n+]1ccc(-c2ncccn2)cn1
InChIInChI=1S/C11H10N5.C2H3F3/c12-4-1-7-16-8-3-10(9-15-16)11-13-5-2-6-14-11;1-2(3,4)5/h2-3,5-6,8-9H,1,7H2;1H3/q+1;
InChIKeyXCCBUSSGFOMGDR-UHFFFAOYSA-N
XLogP2.31
TPSA66.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazine
CID 59867561
Methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate
CID 137499878
(2,2,2-Trifluoroacetyl) 3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoate
CID 137499954
(2,2,2-Trifluoroacetyl) 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoate
CID 137500127
2-(4-Pyrimidin-2-ylpyridazin-1-ium-1-yl)ethanol;2,2,2-trifluoroacetate
CID 137500371
2-(4-Pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl 2,2,2-trifluoroacetate
CID 137500373
1-(Dimethoxyphosphorylmethyl)-4-pyrimidin-2-ylpyridazin-1-ium;trifluoromethanesulfonate
CID 137500381
3-(4-Pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate
CID 137500429
(2,2,2-Trifluoroacetyl) 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate
CID 137500431
3-[4-[4-(Trifluoromethyl)pyrimidin-2-yl]pyridazin-1-ium-1-yl]propanoate
CID 137508549
2-[4-[5-(Trifluoromethyl)pyrimidin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate
CID 137508716
2-[4-(5-Fluoropyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 137508729

Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanenitrile;1,1,1-trifluoroethane?
The IUPAC name of 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanenitrile;1,1,1-trifluoroethane (CID 162729603) is 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanenitrile;1,1,1-trifluoroethane.
What is the SMILES notation for 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanenitrile;1,1,1-trifluoroethane?
The canonical SMILES for 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanenitrile;1,1,1-trifluoroethane is CC(F)(F)F.N#CCC[n+]1ccc(-c2ncccn2)cn1.
What is the InChIKey of 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanenitrile;1,1,1-trifluoroethane?
The InChIKey is XCCBUSSGFOMGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N5.C2H3F3/c12-4-1-7-16-8-3-10(9-15-16)11-13-5-2-6-14-11;1-2(3,4)5/h2-3,5-6,8-9H,1,7H2;1H3/q+1;.
What are the key properties of 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanenitrile;1,1,1-trifluoroethane?
3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanenitrile;1,1,1-trifluoroethane has a molecular weight of 296.28 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanenitrile;1,1,1-trifluoroethane is sourced from PubChem (CID 162729603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).