4-[2-[[3-(1-hydroxypyridin-1-ium-4-yl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile

C22H19N6O+ — CID 143979739

IUPAC4-[2-[[3-(1-hydroxypyridin-1-ium-4-yl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccnc(NCc2cc(-c3cc[n+](O)cc3)n[nH]2)c1
InChIInChI=1S/C22H18N6O/c1-15-10-16(13-23)2-3-20(15)18-4-7-24-22(11-18)25-14-19-12-21(27-26-19)17-5-8-28(29)9-6-17/h2-12,29H,14H2,1H3,(H,24,25)/p+1
InChIKeyLYWGAWVBDJNCLS-UHFFFAOYSA-O
MW383.44 g/mol
LogP3.46
Rot. Bonds5

About 4-[2-[[3-(1-hydroxypyridin-1-ium-4-yl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile

4-[2-[[3-(1-hydroxypyridin-1-ium-4-yl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile (PubChem CID 143979739) has the molecular formula C22H19N6O+ and a molecular weight of 383.44 g/mol. Its IUPAC name is 4-[2-[[3-(1-hydroxypyridin-1-ium-4-yl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[2-[[3-(1-hydroxypyridin-1-ium-4-yl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile
PubChem CID143979739
Molecular FormulaC22H19N6O+
Molecular Weight383.44 g/mol
Exact Mass383.16
IUPAC Name4-[2-[[3-(1-hydroxypyridin-1-ium-4-yl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccnc(NCc2cc(-c3cc[n+](O)cc3)n[nH]2)c1
InChIInChI=1S/C22H18N6O/c1-15-10-16(13-23)2-3-20(15)18-4-7-24-22(11-18)25-14-19-12-21(27-26-19)17-5-8-28(29)9-6-17/h2-12,29H,14H2,1H3,(H,24,25)/p+1
InChIKeyLYWGAWVBDJNCLS-UHFFFAOYSA-O
XLogP3.46
TPSA101.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[3-(4-aminophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile
CID 89082807
4-[2-[[3-[4-(dimethylaminosulfanyl)phenyl]-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile
CID 143979737
3-methyl-4-[2-[(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]benzonitrile
CID 136625785
4-[2-(2-iminopropylamino)-4-pyridinyl]-3-methylbenzonitrile
CID 91068852
3-methyl-4-[2-[methyl-(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]-4-pyridinyl]benzonitrile
CID 68640722
4-(4-tert-butylphenyl)-3-methylbenzonitrile
CID 164818628
4-[2-[[5-(2-bromo-4-fluorophenyl)-1H-pyrazol-3-yl]-methylamino]-4-pyridinyl]-3-methylbenzonitrile
CID 68627463
2-(2-methylpropylamino)pyridine-4-carbonitrile
CID 24707878
2-(1,3-thiazol-2-ylmethylamino)pyridine-4-carbonitrile
CID 61284852
4-(4-hydroxyphenyl)-3-methylbenzonitrile
CID 22274632
4-[2-[(4-bromo-5-thiophen-2-yl-1H-pyrazol-3-yl)-methylamino]-4-pyridinyl]-3-methylbenzonitrile
CID 68626115
2-[(6-methyl-2-pyridinyl)methylamino]pyridine-4-carbonitrile
CID 62307193

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(1-hydroxypyridin-1-ium-4-yl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile?
The IUPAC name of 4-[2-[[3-(1-hydroxypyridin-1-ium-4-yl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile (CID 143979739) is 4-[2-[[3-(1-hydroxypyridin-1-ium-4-yl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[2-[[3-(1-hydroxypyridin-1-ium-4-yl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[2-[[3-(1-hydroxypyridin-1-ium-4-yl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1-c1ccnc(NCc2cc(-c3cc[n+](O)cc3)n[nH]2)c1.
What is the InChIKey of 4-[2-[[3-(1-hydroxypyridin-1-ium-4-yl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile?
The InChIKey is LYWGAWVBDJNCLS-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18N6O/c1-15-10-16(13-23)2-3-20(15)18-4-7-24-22(11-18)25-14-19-12-21(27-26-19)17-5-8-28(29)9-6-17/h2-12,29H,14H2,1H3,(H,24,25)/p+1.
What are the key properties of 4-[2-[[3-(1-hydroxypyridin-1-ium-4-yl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile?
4-[2-[[3-(1-hydroxypyridin-1-ium-4-yl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile has a molecular weight of 383.44 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(1-hydroxypyridin-1-ium-4-yl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile is sourced from PubChem (CID 143979739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).