1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-methylpiperazine iodide

C16H23IN4 — CID 21427021

IUPAC1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-methylpiperazine iodide
SMILESCN1CCN(c2cc(-c3ccccc3)n(C)[n+]2C)CC1.[I-]
InChIInChI=1S/C16H23N4.HI/c1-17-9-11-20(12-10-17)16-13-15(18(2)19(16)3)14-7-5-4-6-8-14;/h4-8,13H,9-12H2,1-3H3;1H/q+1;/p-1
InChIKeyLYTNODBITLJMKI-UHFFFAOYSA-M
MW398.29 g/mol
LogP-1.73
Rot. Bonds2

About 1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-methylpiperazine iodide

1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-methylpiperazine iodide (PubChem CID 21427021) has the molecular formula C16H23IN4 and a molecular weight of 398.29 g/mol. Its IUPAC name is 1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-methylpiperazine iodide.

Molecular Properties

Compound Name1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-methylpiperazine iodide
PubChem CID21427021
Molecular FormulaC16H23IN4
Molecular Weight398.29 g/mol
Exact Mass398.10
IUPAC Name1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-methylpiperazine iodide
SMILESCN1CCN(c2cc(-c3ccccc3)n(C)[n+]2C)CC1.[I-]
InChIInChI=1S/C16H23N4.HI/c1-17-9-11-20(12-10-17)16-13-15(18(2)19(16)3)14-7-5-4-6-8-14;/h4-8,13H,9-12H2,1-3H3;1H/q+1;/p-1
InChIKeyLYTNODBITLJMKI-UHFFFAOYSA-M
XLogP-1.73
TPSA15.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 5-1.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)piperazine
CID 21427020
3-(3,5-dimethylphenyl)-1,2-dimethyl-5-phenylpyrazol-2-ium
CID 157416803
3-(3,4-dimethylphenyl)-1,2-dimethyl-5-phenylpyrazol-2-ium
CID 154242726
1-methyl-4-[4-(5-phenylpyrazol-1-yl)phenyl]piperazine
CID 70981611
1-methyl-4-(5-phenylthiophen-3-yl)piperazine
CID 57261916
2-(4-methylpiperazin-1-yl)-5-phenylaniline
CID 175786504
1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl hydrogen sulfate
CID 521139
1-methyl-4-(6-methyl-4-phenyl-2-pyridinyl)piperazine
CID 11010984
1-methyl-4-[2-(3-phenylphenyl)-4-pyridinyl]piperazine
CID 25218278
4-methyl-3-(4-methylpiperazin-1-yl)-6-phenylpyridazine
CID 13218685
7-(4-methylpiperazin-1-yl)-2,3-diphenylpyrido[2,3-b]pyrazine
CID 11153246
1,2-dimethyl-3-(3-methylphenyl)-5-(4-methylphenyl)pyrazol-2-ium
CID 154229215

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-methylpiperazine iodide?
The IUPAC name of 1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-methylpiperazine iodide (CID 21427021) is 1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-methylpiperazine iodide.
What is the SMILES notation for 1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-methylpiperazine iodide?
The canonical SMILES for 1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-methylpiperazine iodide is CN1CCN(c2cc(-c3ccccc3)n(C)[n+]2C)CC1.[I-].
What is the InChIKey of 1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-methylpiperazine iodide?
The InChIKey is LYTNODBITLJMKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H23N4.HI/c1-17-9-11-20(12-10-17)16-13-15(18(2)19(16)3)14-7-5-4-6-8-14;/h4-8,13H,9-12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-methylpiperazine iodide?
1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-methylpiperazine iodide has a molecular weight of 398.29 g/mol, XLogP of -1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-methylpiperazine iodide is sourced from PubChem (CID 21427021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).