(1-benzyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium

C18H18IN2+ — CID 56760721

IUPAC(1-benzyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium
SMILESCc1nn(Cc2ccccc2)c(C)c1[I+]c1ccccc1
InChIInChI=1S/C18H18IN2/c1-14-18(19-17-11-7-4-8-12-17)15(2)21(20-14)13-16-9-5-3-6-10-16/h3-12H,13H2,1-2H3/q+1
InChIKeyGPDPZEQJRKGILE-UHFFFAOYSA-N
MW389.26 g/mol
LogP0.68
Rot. Bonds4

About (1-benzyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium

(1-benzyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium (PubChem CID 56760721) has the molecular formula C18H18IN2+ and a molecular weight of 389.26 g/mol. Its IUPAC name is (1-benzyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium.

Molecular Properties

Compound Name(1-benzyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium
PubChem CID56760721
Molecular FormulaC18H18IN2+
Molecular Weight389.26 g/mol
Exact Mass389.05
IUPAC Name(1-benzyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium
SMILESCc1nn(Cc2ccccc2)c(C)c1[I+]c1ccccc1
InChIInChI=1S/C18H18IN2/c1-14-18(19-17-11-7-4-8-12-17)15(2)21(20-14)13-16-9-5-3-6-10-16/h3-12H,13H2,1-2H3/q+1
InChIKeyGPDPZEQJRKGILE-UHFFFAOYSA-N
XLogP0.68
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole
CID 13433139
(1-ethyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium;trifluoromethanesulfonate
CID 52995306
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
1-benzyl-3,5-dimethyl-4-phenyliodanuidylpyrazole
CID 53491199
1-benzyl-4-(1-chloro-2,2,2-trifluoroethyl)-3,5-dimethylpyrazole
CID 142754162
1-benzyl-3-methylpyrazole-4,5-diamine;dihydrochloride
CID 18769494
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120969286
2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1-methylpyridin-1-ium
CID 6489998
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 35437972
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]indene-1,3-dione
CID 8855141
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzoic acid
CID 84612805
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-6-chloro-2-cyclopropylpyrimidin-4-amine
CID 133432325

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium?
The IUPAC name of (1-benzyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium (CID 56760721) is (1-benzyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium.
What is the SMILES notation for (1-benzyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium?
The canonical SMILES for (1-benzyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium is Cc1nn(Cc2ccccc2)c(C)c1[I+]c1ccccc1.
What is the InChIKey of (1-benzyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium?
The InChIKey is GPDPZEQJRKGILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN2/c1-14-18(19-17-11-7-4-8-12-17)15(2)21(20-14)13-16-9-5-3-6-10-16/h3-12H,13H2,1-2H3/q+1.
What are the key properties of (1-benzyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium?
(1-benzyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium has a molecular weight of 389.26 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium is sourced from PubChem (CID 56760721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).