1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(triazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-1-ium-1-yl]ethanone

C21H22ClN8O2+ — CID 59314449

IUPAC1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(triazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-1-ium-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)C[n+]3[nH]c(-n4nccn4)c4cccnc43)CC2)ccc1Cl
InChIInChI=1S/C21H21ClN8O2/c1-32-18-13-15(4-5-17(18)22)27-9-11-28(12-10-27)19(31)14-29-20-16(3-2-6-23-20)21(26-29)30-24-7-8-25-30/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyXTGNIAIXHPOFQT-UHFFFAOYSA-O
MW453.91 g/mol
LogP1.44
Rot. Bonds5

About 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(triazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-1-ium-1-yl]ethanone

1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(triazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-1-ium-1-yl]ethanone (PubChem CID 59314449) has the molecular formula C21H22ClN8O2+ and a molecular weight of 453.91 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(triazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(triazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-1-ium-1-yl]ethanone
PubChem CID59314449
Molecular FormulaC21H22ClN8O2+
Molecular Weight453.91 g/mol
Exact Mass453.15
IUPAC Name1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(triazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-1-ium-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)C[n+]3[nH]c(-n4nccn4)c4cccnc43)CC2)ccc1Cl
InChIInChI=1S/C21H21ClN8O2/c1-32-18-13-15(4-5-17(18)22)27-9-11-28(12-10-27)19(31)14-29-20-16(3-2-6-23-20)21(26-29)30-24-7-8-25-30/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyXTGNIAIXHPOFQT-UHFFFAOYSA-O
XLogP1.44
TPSA96.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(triazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-1-ium-1-yl]ethanone?
The IUPAC name of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(triazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-1-ium-1-yl]ethanone (CID 59314449) is 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(triazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(triazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(triazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-1-ium-1-yl]ethanone is COc1cc(N2CCN(C(=O)C[n+]3[nH]c(-n4nccn4)c4cccnc43)CC2)ccc1Cl.
What is the InChIKey of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(triazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-1-ium-1-yl]ethanone?
The InChIKey is XTGNIAIXHPOFQT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21ClN8O2/c1-32-18-13-15(4-5-17(18)22)27-9-11-28(12-10-27)19(31)14-29-20-16(3-2-6-23-20)21(26-29)30-24-7-8-25-30/h2-8,13H,9-12,14H2,1H3/p+1.
What are the key properties of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(triazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-1-ium-1-yl]ethanone?
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(triazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-1-ium-1-yl]ethanone has a molecular weight of 453.91 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(triazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-1-ium-1-yl]ethanone is sourced from PubChem (CID 59314449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).