4-(2-cyanophenyl)sulfanyl-6-[1-(4-hydroxybutyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C22H18N6OS — CID 171847754

IUPAC4-(2-cyanophenyl)sulfanyl-6-[1-(4-hydroxybutyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESN#Cc1ccccc1Sc1cc(-c2cnn(CCCCO)c2)cn2ncc(C#N)c12
InChIInChI=1S/C22H18N6OS/c23-10-16-5-1-2-6-20(16)30-21-9-17(15-28-22(21)18(11-24)12-26-28)19-13-25-27(14-19)7-3-4-8-29/h1-2,5-6,9,12-15,29H,3-4,7-8H2
InChIKeyXRYKRUYNPUMADB-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.86
Rot. Bonds7

About 4-(2-cyanophenyl)sulfanyl-6-[1-(4-hydroxybutyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile

4-(2-cyanophenyl)sulfanyl-6-[1-(4-hydroxybutyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 171847754) has the molecular formula C22H18N6OS and a molecular weight of 414.49 g/mol. Its IUPAC name is 4-(2-cyanophenyl)sulfanyl-6-[1-(4-hydroxybutyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(2-cyanophenyl)sulfanyl-6-[1-(4-hydroxybutyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID171847754
Molecular FormulaC22H18N6OS
Molecular Weight414.49 g/mol
Exact Mass414.13
IUPAC Name4-(2-cyanophenyl)sulfanyl-6-[1-(4-hydroxybutyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESN#Cc1ccccc1Sc1cc(-c2cnn(CCCCO)c2)cn2ncc(C#N)c12
InChIInChI=1S/C22H18N6OS/c23-10-16-5-1-2-6-20(16)30-21-9-17(15-28-22(21)18(11-24)12-26-28)19-13-25-27(14-19)7-3-4-8-29/h1-2,5-6,9,12-15,29H,3-4,7-8H2
InChIKeyXRYKRUYNPUMADB-UHFFFAOYSA-N
XLogP3.86
TPSA102.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanophenyl)sulfanyl-6-[1-(4-hydroxybutyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-(2-cyanophenyl)sulfanyl-6-[1-(4-hydroxybutyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 171847754) is 4-(2-cyanophenyl)sulfanyl-6-[1-(4-hydroxybutyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(2-cyanophenyl)sulfanyl-6-[1-(4-hydroxybutyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-(2-cyanophenyl)sulfanyl-6-[1-(4-hydroxybutyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile is N#Cc1ccccc1Sc1cc(-c2cnn(CCCCO)c2)cn2ncc(C#N)c12.
What is the InChIKey of 4-(2-cyanophenyl)sulfanyl-6-[1-(4-hydroxybutyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is XRYKRUYNPUMADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6OS/c23-10-16-5-1-2-6-20(16)30-21-9-17(15-28-22(21)18(11-24)12-26-28)19-13-25-27(14-19)7-3-4-8-29/h1-2,5-6,9,12-15,29H,3-4,7-8H2.
What are the key properties of 4-(2-cyanophenyl)sulfanyl-6-[1-(4-hydroxybutyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
4-(2-cyanophenyl)sulfanyl-6-[1-(4-hydroxybutyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 414.49 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanophenyl)sulfanyl-6-[1-(4-hydroxybutyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 171847754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).