1-[5-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carbonitrile

C22H19N6+ — CID 140891392

IUPAC1-[5-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carbonitrile
SMILESN#CC1CC=[N+](c2c(-c3ccc(-n4cccn4)cc3)cnc3[nH]ccc23)CC1
InChIInChI=1S/C22H19N6/c23-14-16-7-12-27(13-8-16)21-19-6-10-24-22(19)25-15-20(21)17-2-4-18(5-3-17)28-11-1-9-26-28/h1-6,9-12,15-16H,7-8,13H2,(H,24,25)/q+1
InChIKeyNQMMGGFZDJILTJ-UHFFFAOYSA-N
MW367.44 g/mol
LogP4.06
Rot. Bonds3

About 1-[5-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carbonitrile

1-[5-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carbonitrile (PubChem CID 140891392) has the molecular formula C22H19N6+ and a molecular weight of 367.44 g/mol. Its IUPAC name is 1-[5-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carbonitrile.

Molecular Properties

Compound Name1-[5-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carbonitrile
PubChem CID140891392
Molecular FormulaC22H19N6+
Molecular Weight367.44 g/mol
Exact Mass367.17
IUPAC Name1-[5-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carbonitrile
SMILESN#CC1CC=[N+](c2c(-c3ccc(-n4cccn4)cc3)cnc3[nH]ccc23)CC1
InChIInChI=1S/C22H19N6/c23-14-16-7-12-27(13-8-16)21-19-6-10-24-22(19)25-15-20(21)17-2-4-18(5-3-17)28-11-1-9-26-28/h1-6,9-12,15-16H,7-8,13H2,(H,24,25)/q+1
InChIKeyNQMMGGFZDJILTJ-UHFFFAOYSA-N
XLogP4.06
TPSA73.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(1-methylindazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile
CID 135260477
4-[5-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile
CID 135260482
4-[5-(2-methoxyquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile
CID 135260439
4-cyclopropyl-6-(4-pyrazol-1-ylphenyl)pyrimidine
CID 119062173
1-[4-[10-(4-pyrazol-1-ylphenyl)anthracen-9-yl]phenyl]pyrazole
CID 142384034
4-(4-pyrazol-1-ylphenyl)-1H-pyridin-2-one
CID 139757385
4-(4-pyrazol-1-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 175799310
4-[3-[1-(4-fluorophenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile
CID 135249959
11-oxospiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-carbonitrile
CID 170084068
4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 57482994
4-[4-(3-hydroxyphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile
CID 163210582
N-cyclohexyl-5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 156781533

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carbonitrile?
The IUPAC name of 1-[5-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carbonitrile (CID 140891392) is 1-[5-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carbonitrile.
What is the SMILES notation for 1-[5-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carbonitrile?
The canonical SMILES for 1-[5-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carbonitrile is N#CC1CC=[N+](c2c(-c3ccc(-n4cccn4)cc3)cnc3[nH]ccc23)CC1.
What is the InChIKey of 1-[5-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carbonitrile?
The InChIKey is NQMMGGFZDJILTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N6/c23-14-16-7-12-27(13-8-16)21-19-6-10-24-22(19)25-15-20(21)17-2-4-18(5-3-17)28-11-1-9-26-28/h1-6,9-12,15-16H,7-8,13H2,(H,24,25)/q+1.
What are the key properties of 1-[5-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carbonitrile?
1-[5-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carbonitrile has a molecular weight of 367.44 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carbonitrile is sourced from PubChem (CID 140891392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).