4-[[5-[1-(2,3-dimethylphenyl)-3-iodopyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile

C20H16IN7 — CID 90030244

IUPAC4-[[5-[1-(2,3-dimethylphenyl)-3-iodopyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
SMILESCc1cccc(-n2cc(-c3nnn(Cc4ccc(C#N)cc4)n3)c(I)n2)c1C
InChIInChI=1S/C20H16IN7/c1-13-4-3-5-18(14(13)2)27-12-17(19(21)24-27)20-23-26-28(25-20)11-16-8-6-15(10-22)7-9-16/h3-9,12H,11H2,1-2H3
InChIKeyWXOSURQRFIJLHL-UHFFFAOYSA-N
MW481.30 g/mol
LogP3.67
Rot. Bonds4

About 4-[[5-[1-(2,3-dimethylphenyl)-3-iodopyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile

4-[[5-[1-(2,3-dimethylphenyl)-3-iodopyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile (PubChem CID 90030244) has the molecular formula C20H16IN7 and a molecular weight of 481.30 g/mol. Its IUPAC name is 4-[[5-[1-(2,3-dimethylphenyl)-3-iodopyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[1-(2,3-dimethylphenyl)-3-iodopyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
PubChem CID90030244
Molecular FormulaC20H16IN7
Molecular Weight481.30 g/mol
Exact Mass481.05
IUPAC Name4-[[5-[1-(2,3-dimethylphenyl)-3-iodopyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
SMILESCc1cccc(-n2cc(-c3nnn(Cc4ccc(C#N)cc4)n3)c(I)n2)c1C
InChIInChI=1S/C20H16IN7/c1-13-4-3-5-18(14(13)2)27-12-17(19(21)24-27)20-23-26-28(25-20)11-16-8-6-15(10-22)7-9-16/h3-9,12H,11H2,1-2H3
InChIKeyWXOSURQRFIJLHL-UHFFFAOYSA-N
XLogP3.67
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.30
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[1-(2,3-dimethylphenyl)-3-iodopyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[1-(2,3-dimethylphenyl)-3-iodopyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile (CID 90030244) is 4-[[5-[1-(2,3-dimethylphenyl)-3-iodopyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[1-(2,3-dimethylphenyl)-3-iodopyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[1-(2,3-dimethylphenyl)-3-iodopyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile is Cc1cccc(-n2cc(-c3nnn(Cc4ccc(C#N)cc4)n3)c(I)n2)c1C.
What is the InChIKey of 4-[[5-[1-(2,3-dimethylphenyl)-3-iodopyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile?
The InChIKey is WXOSURQRFIJLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16IN7/c1-13-4-3-5-18(14(13)2)27-12-17(19(21)24-27)20-23-26-28(25-20)11-16-8-6-15(10-22)7-9-16/h3-9,12H,11H2,1-2H3.
What are the key properties of 4-[[5-[1-(2,3-dimethylphenyl)-3-iodopyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile?
4-[[5-[1-(2,3-dimethylphenyl)-3-iodopyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile has a molecular weight of 481.30 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[1-(2,3-dimethylphenyl)-3-iodopyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 90030244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).