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

C22H26IN3 — CID 21416254

IUPAC1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-phenylpiperidine iodide
SMILESCn1c(-c2ccccc2)cc(N2CCC(c3ccccc3)CC2)[n+]1C.[I-]
InChIInChI=1S/C22H26N3.HI/c1-23-21(20-11-7-4-8-12-20)17-22(24(23)2)25-15-13-19(14-16-25)18-9-5-3-6-10-18;/h3-12,17,19H,13-16H2,1-2H3;1H/q+1;/p-1
InChIKeyPRSFUQXRSRNOCW-UHFFFAOYSA-M
MW459.38 g/mol
LogP0.90
Rot. Bonds3

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

1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-phenylpiperidine iodide (PubChem CID 21416254) has the molecular formula C22H26IN3 and a molecular weight of 459.38 g/mol. Its IUPAC name is 1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-phenylpiperidine iodide.

Molecular Properties

Compound Name1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-phenylpiperidine iodide
PubChem CID21416254
Molecular FormulaC22H26IN3
Molecular Weight459.38 g/mol
Exact Mass459.12
IUPAC Name1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-phenylpiperidine iodide
SMILESCn1c(-c2ccccc2)cc(N2CCC(c3ccccc3)CC2)[n+]1C.[I-]
InChIInChI=1S/C22H26N3.HI/c1-23-21(20-11-7-4-8-12-20)17-22(24(23)2)25-15-13-19(14-16-25)18-9-5-3-6-10-18;/h3-12,17,19H,13-16H2,1-2H3;1H/q+1;/p-1
InChIKeyPRSFUQXRSRNOCW-UHFFFAOYSA-M
XLogP0.90
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 50.90
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-phenylpiperidine iodide?
The IUPAC name of 1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-phenylpiperidine iodide (CID 21416254) is 1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-phenylpiperidine iodide.
What is the SMILES notation for 1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-phenylpiperidine iodide?
The canonical SMILES for 1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-phenylpiperidine iodide is Cn1c(-c2ccccc2)cc(N2CCC(c3ccccc3)CC2)[n+]1C.[I-].
What is the InChIKey of 1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-phenylpiperidine iodide?
The InChIKey is PRSFUQXRSRNOCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26N3.HI/c1-23-21(20-11-7-4-8-12-20)17-22(24(23)2)25-15-13-19(14-16-25)18-9-5-3-6-10-18;/h3-12,17,19H,13-16H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-phenylpiperidine iodide?
1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-phenylpiperidine iodide has a molecular weight of 459.38 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-phenylpiperidine iodide is sourced from PubChem (CID 21416254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).