8-(3,4-dimethoxyphenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine

C21H23N6O3+ — CID 145215545

IUPAC8-(3,4-dimethoxyphenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCOc1ccc(-c2c(C)nn3c(NCc4cc[n+](O)cc4)nc(C)nc23)cc1OC
InChIInChI=1S/C21H23N6O3/c1-13-19(16-5-6-17(29-3)18(11-16)30-4)20-23-14(2)24-21(27(20)25-13)22-12-15-7-9-26(28)10-8-15/h5-11,28H,12H2,1-4H3,(H,22,23,24)/q+1
InChIKeySKLKLQVEGNWRJC-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.56
Rot. Bonds6

About 8-(3,4-dimethoxyphenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine

8-(3,4-dimethoxyphenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 145215545) has the molecular formula C21H23N6O3+ and a molecular weight of 407.45 g/mol. Its IUPAC name is 8-(3,4-dimethoxyphenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound Name8-(3,4-dimethoxyphenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID145215545
Molecular FormulaC21H23N6O3+
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name8-(3,4-dimethoxyphenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCOc1ccc(-c2c(C)nn3c(NCc4cc[n+](O)cc4)nc(C)nc23)cc1OC
InChIInChI=1S/C21H23N6O3/c1-13-19(16-5-6-17(29-3)18(11-16)30-4)20-23-14(2)24-21(27(20)25-13)22-12-15-7-9-26(28)10-8-15/h5-11,28H,12H2,1-4H3,(H,22,23,24)/q+1
InChIKeySKLKLQVEGNWRJC-UHFFFAOYSA-N
XLogP2.56
TPSA97.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

8-(3,4-dimethoxyphenyl)-2,7-dimethyl-N-[(5-methylfuran-2-yl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 135356185
8-(3,4-dimethoxyphenyl)-2,7-dimethyl-N-(2-pyridin-4-ylethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 139468419
3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 118255731
3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyridin-7-amine
CID 91826234
3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 118255736
[8-(3,4-dimethoxyphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]azanide;4H-pyridin-4-ide;tungsten(2+)
CID 153428280
methyl 8-(3,4-dimethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 17147947
3-(3,4-dimethoxyphenyl)-2-methyl-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 22332914
[5-chloro-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(4-methoxyphenyl)methyl]carbamic acid
CID 135356461
7-chloro-3-(3,4-dimethoxyphenyl)-2-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 82274773
8-(3,4-dimethoxyphenyl)-N-(4-ethylphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxamide
CID 17228340
8-(3,4-dimethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid
CID 90183224

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dimethoxyphenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of 8-(3,4-dimethoxyphenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 145215545) is 8-(3,4-dimethoxyphenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for 8-(3,4-dimethoxyphenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for 8-(3,4-dimethoxyphenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine is COc1ccc(-c2c(C)nn3c(NCc4cc[n+](O)cc4)nc(C)nc23)cc1OC.
What is the InChIKey of 8-(3,4-dimethoxyphenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is SKLKLQVEGNWRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N6O3/c1-13-19(16-5-6-17(29-3)18(11-16)30-4)20-23-14(2)24-21(27(20)25-13)22-12-15-7-9-26(28)10-8-15/h5-11,28H,12H2,1-4H3,(H,22,23,24)/q+1.
What are the key properties of 8-(3,4-dimethoxyphenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
8-(3,4-dimethoxyphenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 407.45 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dimethoxyphenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 145215545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).