1-[1-(4-methoxyphenyl)-5-[[2-(1-methylpiperidin-1-ium-4-yl)pyrazol-3-yl]amino]triazol-4-yl]ethanone

C20H26N7O2+ — CID 7425429

IUPAC1-[1-(4-methoxyphenyl)-5-[[2-(1-methylpiperidin-1-ium-4-yl)pyrazol-3-yl]amino]triazol-4-yl]ethanone
SMILESCOc1ccc(-n2nnc(C(C)=O)c2Nc2ccnn2C2CC[NH+](C)CC2)cc1
InChIInChI=1S/C20H25N7O2/c1-14(28)19-20(27(24-23-19)15-4-6-17(29-3)7-5-15)22-18-8-11-21-26(18)16-9-12-25(2)13-10-16/h4-8,11,16,22H,9-10,12-13H2,1-3H3/p+1
InChIKeyYJYBRPFETIXVQF-UHFFFAOYSA-O
MW396.48 g/mol
LogP1.27
Rot. Bonds6

About 1-[1-(4-methoxyphenyl)-5-[[2-(1-methylpiperidin-1-ium-4-yl)pyrazol-3-yl]amino]triazol-4-yl]ethanone

1-[1-(4-methoxyphenyl)-5-[[2-(1-methylpiperidin-1-ium-4-yl)pyrazol-3-yl]amino]triazol-4-yl]ethanone (PubChem CID 7425429) has the molecular formula C20H26N7O2+ and a molecular weight of 396.48 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)-5-[[2-(1-methylpiperidin-1-ium-4-yl)pyrazol-3-yl]amino]triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)-5-[[2-(1-methylpiperidin-1-ium-4-yl)pyrazol-3-yl]amino]triazol-4-yl]ethanone
PubChem CID7425429
Molecular FormulaC20H26N7O2+
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Name1-[1-(4-methoxyphenyl)-5-[[2-(1-methylpiperidin-1-ium-4-yl)pyrazol-3-yl]amino]triazol-4-yl]ethanone
SMILESCOc1ccc(-n2nnc(C(C)=O)c2Nc2ccnn2C2CC[NH+](C)CC2)cc1
InChIInChI=1S/C20H25N7O2/c1-14(28)19-20(27(24-23-19)15-4-6-17(29-3)7-5-15)22-18-8-11-21-26(18)16-9-12-25(2)13-10-16/h4-8,11,16,22H,9-10,12-13H2,1-3H3/p+1
InChIKeyYJYBRPFETIXVQF-UHFFFAOYSA-O
XLogP1.27
TPSA91.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-(cyclopropylamino)-1-(4-methoxyphenyl)triazol-4-yl]ethanone
CID 126469978
N-[2-(1-cyclobutylpiperidin-4-yl)pyrazol-3-yl]-4-methoxybenzamide
CID 24816610
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
4-methoxy-N-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]pyrazol-3-yl]benzamide
CID 24817414
N-[2-(1-ethylsulfonylpiperidin-4-yl)pyrazol-3-yl]-4-methoxybenzamide
CID 29215915
(2R)-1-[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperazine-2-carboxamide
CID 125019309
N-[2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]pyrazol-3-yl]-4-methoxybenzamide
CID 42591639
N-(2-ethylphenyl)-4-[5-[(4-methoxybenzoyl)amino]pyrazol-1-yl]piperidine-1-carboxamide
CID 42567750
4-methoxy-N-[2-[1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]benzamide
CID 56700714
N-(4-aminocyclohexyl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide;hydrochloride
CID 119475250
N-(2-cyclopentylpyrazol-3-yl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8855858
(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 136513162

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)-5-[[2-(1-methylpiperidin-1-ium-4-yl)pyrazol-3-yl]amino]triazol-4-yl]ethanone?
The IUPAC name of 1-[1-(4-methoxyphenyl)-5-[[2-(1-methylpiperidin-1-ium-4-yl)pyrazol-3-yl]amino]triazol-4-yl]ethanone (CID 7425429) is 1-[1-(4-methoxyphenyl)-5-[[2-(1-methylpiperidin-1-ium-4-yl)pyrazol-3-yl]amino]triazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)-5-[[2-(1-methylpiperidin-1-ium-4-yl)pyrazol-3-yl]amino]triazol-4-yl]ethanone?
The canonical SMILES for 1-[1-(4-methoxyphenyl)-5-[[2-(1-methylpiperidin-1-ium-4-yl)pyrazol-3-yl]amino]triazol-4-yl]ethanone is COc1ccc(-n2nnc(C(C)=O)c2Nc2ccnn2C2CC[NH+](C)CC2)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)-5-[[2-(1-methylpiperidin-1-ium-4-yl)pyrazol-3-yl]amino]triazol-4-yl]ethanone?
The InChIKey is YJYBRPFETIXVQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N7O2/c1-14(28)19-20(27(24-23-19)15-4-6-17(29-3)7-5-15)22-18-8-11-21-26(18)16-9-12-25(2)13-10-16/h4-8,11,16,22H,9-10,12-13H2,1-3H3/p+1.
What are the key properties of 1-[1-(4-methoxyphenyl)-5-[[2-(1-methylpiperidin-1-ium-4-yl)pyrazol-3-yl]amino]triazol-4-yl]ethanone?
1-[1-(4-methoxyphenyl)-5-[[2-(1-methylpiperidin-1-ium-4-yl)pyrazol-3-yl]amino]triazol-4-yl]ethanone has a molecular weight of 396.48 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)-5-[[2-(1-methylpiperidin-1-ium-4-yl)pyrazol-3-yl]amino]triazol-4-yl]ethanone is sourced from PubChem (CID 7425429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).