1,2-dimethyl-3-(3-methylphenyl)-5-phenyl-3,4-dihydropyrazol-1-ium iodide

C18H21IN2 — CID 12790491

IUPAC1,2-dimethyl-3-(3-methylphenyl)-5-phenyl-3,4-dihydropyrazol-1-ium iodide
SMILESCc1cccc(C2CC(c3ccccc3)=[N+](C)N2C)c1.[I-]
InChIInChI=1S/C18H21N2.HI/c1-14-8-7-11-16(12-14)18-13-17(19(2)20(18)3)15-9-5-4-6-10-15;/h4-12,18H,13H2,1-3H3;1H/q+1;/p-1
InChIKeyKJIMDHGRVLNCFS-UHFFFAOYSA-M
MW392.28 g/mol
LogP0.42
Rot. Bonds2

About 1,2-dimethyl-3-(3-methylphenyl)-5-phenyl-3,4-dihydropyrazol-1-ium iodide

1,2-dimethyl-3-(3-methylphenyl)-5-phenyl-3,4-dihydropyrazol-1-ium iodide (PubChem CID 12790491) has the molecular formula C18H21IN2 and a molecular weight of 392.28 g/mol. Its IUPAC name is 1,2-dimethyl-3-(3-methylphenyl)-5-phenyl-3,4-dihydropyrazol-1-ium iodide.

Molecular Properties

Compound Name1,2-dimethyl-3-(3-methylphenyl)-5-phenyl-3,4-dihydropyrazol-1-ium iodide
PubChem CID12790491
Molecular FormulaC18H21IN2
Molecular Weight392.28 g/mol
Exact Mass392.07
IUPAC Name1,2-dimethyl-3-(3-methylphenyl)-5-phenyl-3,4-dihydropyrazol-1-ium iodide
SMILESCc1cccc(C2CC(c3ccccc3)=[N+](C)N2C)c1.[I-]
InChIInChI=1S/C18H21N2.HI/c1-14-8-7-11-16(12-14)18-13-17(19(2)20(18)3)15-9-5-4-6-10-15;/h4-12,18H,13H2,1-3H3;1H/q+1;/p-1
InChIKeyKJIMDHGRVLNCFS-UHFFFAOYSA-M
XLogP0.42
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,2-dimethyl-3-(3-methylphenyl)-5-phenyl-3,4-dihydropyrazol-1-ium iodide?
The IUPAC name of 1,2-dimethyl-3-(3-methylphenyl)-5-phenyl-3,4-dihydropyrazol-1-ium iodide (CID 12790491) is 1,2-dimethyl-3-(3-methylphenyl)-5-phenyl-3,4-dihydropyrazol-1-ium iodide.
What is the SMILES notation for 1,2-dimethyl-3-(3-methylphenyl)-5-phenyl-3,4-dihydropyrazol-1-ium iodide?
The canonical SMILES for 1,2-dimethyl-3-(3-methylphenyl)-5-phenyl-3,4-dihydropyrazol-1-ium iodide is Cc1cccc(C2CC(c3ccccc3)=[N+](C)N2C)c1.[I-].
What is the InChIKey of 1,2-dimethyl-3-(3-methylphenyl)-5-phenyl-3,4-dihydropyrazol-1-ium iodide?
The InChIKey is KJIMDHGRVLNCFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21N2.HI/c1-14-8-7-11-16(12-14)18-13-17(19(2)20(18)3)15-9-5-4-6-10-15;/h4-12,18H,13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,2-dimethyl-3-(3-methylphenyl)-5-phenyl-3,4-dihydropyrazol-1-ium iodide?
1,2-dimethyl-3-(3-methylphenyl)-5-phenyl-3,4-dihydropyrazol-1-ium iodide has a molecular weight of 392.28 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(3-methylphenyl)-5-phenyl-3,4-dihydropyrazol-1-ium iodide is sourced from PubChem (CID 12790491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).