2-[4-chloro-3-(1-hydroxypyridin-1-ium-4-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone

C22H24Cl2N5O3+ — CID 135974478

IUPAC2-[4-chloro-3-(1-hydroxypyridin-1-ium-4-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4cc[n+](O)cc4)c(Cl)c3C)CC2)ccc1Cl
InChIInChI=1S/C22H24Cl2N5O3/c1-15-21(24)22(16-5-7-28(31)8-6-16)25-29(15)14-20(30)27-11-9-26(10-12-27)17-3-4-18(23)19(13-17)32-2/h3-8,13,31H,9-12,14H2,1-2H3/q+1
InChIKeyJAJPYHURRGLPMQ-UHFFFAOYSA-N
MW477.37 g/mol
LogP3.05
Rot. Bonds5

About 2-[4-chloro-3-(1-hydroxypyridin-1-ium-4-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone

2-[4-chloro-3-(1-hydroxypyridin-1-ium-4-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 135974478) has the molecular formula C22H24Cl2N5O3+ and a molecular weight of 477.37 g/mol. Its IUPAC name is 2-[4-chloro-3-(1-hydroxypyridin-1-ium-4-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-3-(1-hydroxypyridin-1-ium-4-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID135974478
Molecular FormulaC22H24Cl2N5O3+
Molecular Weight477.37 g/mol
Exact Mass476.13
IUPAC Name2-[4-chloro-3-(1-hydroxypyridin-1-ium-4-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4cc[n+](O)cc4)c(Cl)c3C)CC2)ccc1Cl
InChIInChI=1S/C22H24Cl2N5O3/c1-15-21(24)22(16-5-7-28(31)8-6-16)25-29(15)14-20(30)27-11-9-26(10-12-27)17-3-4-18(23)19(13-17)32-2/h3-8,13,31H,9-12,14H2,1-2H3/q+1
InChIKeyJAJPYHURRGLPMQ-UHFFFAOYSA-N
XLogP3.05
TPSA74.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 58778060
2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(2-methyl-4-pyridinyl)pyrazol-1-yl]ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine
CID 161468980
2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(2-methyl-4-pyridinyl)pyrazol-1-yl]ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine;methane
CID 157151277
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-3-methyl-5-propan-2-ylpyrazol-1-yl)ethanone
CID 142843277
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 70829636
2-[4-bromo-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;ethane
CID 142843252
2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(triazol-1-yl)pyrazol-1-yl]ethanone
CID 161106731
2-[5-(aminomethyl)-4-chloro-3-iodopyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 163998122
2-(3-acetyl-4-chloro-5-methylpyrazol-1-yl)-1-[4-(4-chloro-3-hydroxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxyethyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane
CID 160745470
2-[4-chloro-5-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 21070987
2-amino-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 143061887
CID 58237741
CID 58237741

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(1-hydroxypyridin-1-ium-4-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-3-(1-hydroxypyridin-1-ium-4-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone (CID 135974478) is 2-[4-chloro-3-(1-hydroxypyridin-1-ium-4-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-3-(1-hydroxypyridin-1-ium-4-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-3-(1-hydroxypyridin-1-ium-4-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(-c4cc[n+](O)cc4)c(Cl)c3C)CC2)ccc1Cl.
What is the InChIKey of 2-[4-chloro-3-(1-hydroxypyridin-1-ium-4-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is JAJPYHURRGLPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N5O3/c1-15-21(24)22(16-5-7-28(31)8-6-16)25-29(15)14-20(30)27-11-9-26(10-12-27)17-3-4-18(23)19(13-17)32-2/h3-8,13,31H,9-12,14H2,1-2H3/q+1.
What are the key properties of 2-[4-chloro-3-(1-hydroxypyridin-1-ium-4-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
2-[4-chloro-3-(1-hydroxypyridin-1-ium-4-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 477.37 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(1-hydroxypyridin-1-ium-4-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 135974478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).