4-[[3-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrazol-1-yl]methyl]benzonitrile

C22H19N7O2 — CID 166934693

IUPAC4-[[3-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrazol-1-yl]methyl]benzonitrile
SMILESCOc1ncc(-c2cc(-c3ccn(Cc4ccc(C#N)cc4)n3)c(C)nn2)c(OC)n1
InChIInChI=1S/C22H19N7O2/c1-14-17(10-20(27-26-14)18-12-24-22(31-3)25-21(18)30-2)19-8-9-29(28-19)13-16-6-4-15(11-23)5-7-16/h4-10,12H,13H2,1-3H3
InChIKeyNTJLIUSTMHNMBV-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.04
Rot. Bonds6

About 4-[[3-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrazol-1-yl]methyl]benzonitrile

4-[[3-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrazol-1-yl]methyl]benzonitrile (PubChem CID 166934693) has the molecular formula C22H19N7O2 and a molecular weight of 413.44 g/mol. Its IUPAC name is 4-[[3-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrazol-1-yl]methyl]benzonitrile
PubChem CID166934693
Molecular FormulaC22H19N7O2
Molecular Weight413.44 g/mol
Exact Mass413.16
IUPAC Name4-[[3-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrazol-1-yl]methyl]benzonitrile
SMILESCOc1ncc(-c2cc(-c3ccn(Cc4ccc(C#N)cc4)n3)c(C)nn2)c(OC)n1
InChIInChI=1S/C22H19N7O2/c1-14-17(10-20(27-26-14)18-12-24-22(31-3)25-21(18)30-2)19-8-9-29(28-19)13-16-6-4-15(11-23)5-7-16/h4-10,12H,13H2,1-3H3
InChIKeyNTJLIUSTMHNMBV-UHFFFAOYSA-N
XLogP3.04
TPSA111.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrazol-1-yl]methyl]benzonitrile (CID 166934693) is 4-[[3-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrazol-1-yl]methyl]benzonitrile is COc1ncc(-c2cc(-c3ccn(Cc4ccc(C#N)cc4)n3)c(C)nn2)c(OC)n1.
What is the InChIKey of 4-[[3-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is NTJLIUSTMHNMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O2/c1-14-17(10-20(27-26-14)18-12-24-22(31-3)25-21(18)30-2)19-8-9-29(28-19)13-16-6-4-15(11-23)5-7-16/h4-10,12H,13H2,1-3H3.
What are the key properties of 4-[[3-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrazol-1-yl]methyl]benzonitrile?
4-[[3-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 413.44 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 166934693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).