1,2,4-trimethyl-5-phenylpyrazol-2-ium-3-amine iodide

C12H16IN3 — CID 158323889

IUPAC1,2,4-trimethyl-5-phenylpyrazol-2-ium-3-amine iodide
SMILESCc1c(-c2ccccc2)n(C)[n+](C)c1N.[I-]
InChIInChI=1S/C12H15N3.HI/c1-9-11(10-7-5-4-6-8-10)14(2)15(3)12(9)13;/h4-8,13H,1-3H3;1H
InChIKeyGPEDHZZOTKTSEA-UHFFFAOYSA-N
MW329.19 g/mol
LogP-1.59
Rot. Bonds1

About 1,2,4-trimethyl-5-phenylpyrazol-2-ium-3-amine iodide

1,2,4-trimethyl-5-phenylpyrazol-2-ium-3-amine iodide (PubChem CID 158323889) has the molecular formula C12H16IN3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 1,2,4-trimethyl-5-phenylpyrazol-2-ium-3-amine iodide.

Molecular Properties

Compound Name1,2,4-trimethyl-5-phenylpyrazol-2-ium-3-amine iodide
PubChem CID158323889
Molecular FormulaC12H16IN3
Molecular Weight329.19 g/mol
Exact Mass329.04
IUPAC Name1,2,4-trimethyl-5-phenylpyrazol-2-ium-3-amine iodide
SMILESCc1c(-c2ccccc2)n(C)[n+](C)c1N.[I-]
InChIInChI=1S/C12H15N3.HI/c1-9-11(10-7-5-4-6-8-10)14(2)15(3)12(9)13;/h4-8,13H,1-3H3;1H
InChIKeyGPEDHZZOTKTSEA-UHFFFAOYSA-N
XLogP-1.59
TPSA34.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 5-1.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-(3,4-dimethylphenyl)-1,2-dimethyl-5-phenylpyrazol-2-ium
CID 154242726
4-hexoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium
CID 12922323
2-methyl-3-phenylaniline
CID 10511683
2-methyl-1,3-diphenylisoindole
CID 3710956
4-(3-chloroprop-2-enoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium
CID 57077242
2,4-dimethyl-3-phenyl-1,2-oxazol-5-one
CID 604974
3-(3,5-dimethylphenyl)-1,2-dimethyl-5-phenylpyrazol-2-ium
CID 157416803
2,5,6-trimethyl-1,3-diphenyl-4,7-dihydroisoindole
CID 10710333
1,2-dimethyl-3-phenylazirine
CID 45088049
1-methyl-2-phenylimidazol-4-amine
CID 23064416
1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-methylpiperazine iodide
CID 21427021
2,3-dimethyl-4,6-diphenylaniline
CID 139240980

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trimethyl-5-phenylpyrazol-2-ium-3-amine iodide?
The IUPAC name of 1,2,4-trimethyl-5-phenylpyrazol-2-ium-3-amine iodide (CID 158323889) is 1,2,4-trimethyl-5-phenylpyrazol-2-ium-3-amine iodide.
What is the SMILES notation for 1,2,4-trimethyl-5-phenylpyrazol-2-ium-3-amine iodide?
The canonical SMILES for 1,2,4-trimethyl-5-phenylpyrazol-2-ium-3-amine iodide is Cc1c(-c2ccccc2)n(C)[n+](C)c1N.[I-].
What is the InChIKey of 1,2,4-trimethyl-5-phenylpyrazol-2-ium-3-amine iodide?
The InChIKey is GPEDHZZOTKTSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3.HI/c1-9-11(10-7-5-4-6-8-10)14(2)15(3)12(9)13;/h4-8,13H,1-3H3;1H.
What are the key properties of 1,2,4-trimethyl-5-phenylpyrazol-2-ium-3-amine iodide?
1,2,4-trimethyl-5-phenylpyrazol-2-ium-3-amine iodide has a molecular weight of 329.19 g/mol, XLogP of -1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trimethyl-5-phenylpyrazol-2-ium-3-amine iodide is sourced from PubChem (CID 158323889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).