5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole

C20H19IN6O — CID 90021371

IUPAC5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole
SMILESCCc1ccc(-n2ncc(-c3nnn(Cc4ccc(OC)cc4)n3)c2I)cc1
InChIInChI=1S/C20H19IN6O/c1-3-14-4-8-16(9-5-14)27-19(21)18(12-22-27)20-23-25-26(24-20)13-15-6-10-17(28-2)11-7-15/h4-12H,3,13H2,1-2H3
InChIKeyTWWKPCSVZUAQGY-UHFFFAOYSA-N
MW486.32 g/mol
LogP3.75
Rot. Bonds6

About 5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole

5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole (PubChem CID 90021371) has the molecular formula C20H19IN6O and a molecular weight of 486.32 g/mol. Its IUPAC name is 5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole.

Molecular Properties

Compound Name5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole
PubChem CID90021371
Molecular FormulaC20H19IN6O
Molecular Weight486.32 g/mol
Exact Mass486.07
IUPAC Name5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole
SMILESCCc1ccc(-n2ncc(-c3nnn(Cc4ccc(OC)cc4)n3)c2I)cc1
InChIInChI=1S/C20H19IN6O/c1-3-14-4-8-16(9-5-14)27-19(21)18(12-22-27)20-23-25-26(24-20)13-15-6-10-17(28-2)11-7-15/h4-12H,3,13H2,1-2H3
InChIKeyTWWKPCSVZUAQGY-UHFFFAOYSA-N
XLogP3.75
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.32
LogP ≤ 53.75
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 5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole?
The IUPAC name of 5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole (CID 90021371) is 5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole.
What is the SMILES notation for 5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole?
The canonical SMILES for 5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole is CCc1ccc(-n2ncc(-c3nnn(Cc4ccc(OC)cc4)n3)c2I)cc1.
What is the InChIKey of 5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole?
The InChIKey is TWWKPCSVZUAQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19IN6O/c1-3-14-4-8-16(9-5-14)27-19(21)18(12-22-27)20-23-25-26(24-20)13-15-6-10-17(28-2)11-7-15/h4-12H,3,13H2,1-2H3.
What are the key properties of 5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole?
5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole has a molecular weight of 486.32 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole is sourced from PubChem (CID 90021371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).