5-[5-iodo-1-(2-methylphenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole

C19H19IN6O — CID 90029721

IUPAC5-[5-iodo-1-(2-methylphenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole
SMILESCOc1ccc(CN2NNN=C2c2cnn(-c3ccccc3C)c2I)cc1
InChIInChI=1S/C19H19IN6O/c1-13-5-3-4-6-17(13)26-18(20)16(11-21-26)19-22-23-24-25(19)12-14-7-9-15(27-2)10-8-14/h3-11,23-24H,12H2,1-2H3
InChIKeyABGNEQJJVJPAQG-UHFFFAOYSA-N
MW474.31 g/mol
LogP2.98
Rot. Bonds5

About 5-[5-iodo-1-(2-methylphenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole

5-[5-iodo-1-(2-methylphenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole (PubChem CID 90029721) has the molecular formula C19H19IN6O and a molecular weight of 474.31 g/mol. Its IUPAC name is 5-[5-iodo-1-(2-methylphenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole.

Molecular Properties

Compound Name5-[5-iodo-1-(2-methylphenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole
PubChem CID90029721
Molecular FormulaC19H19IN6O
Molecular Weight474.31 g/mol
Exact Mass474.07
IUPAC Name5-[5-iodo-1-(2-methylphenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole
SMILESCOc1ccc(CN2NNN=C2c2cnn(-c3ccccc3C)c2I)cc1
InChIInChI=1S/C19H19IN6O/c1-13-5-3-4-6-17(13)26-18(20)16(11-21-26)19-22-23-24-25(19)12-14-7-9-15(27-2)10-8-14/h3-11,23-24H,12H2,1-2H3
InChIKeyABGNEQJJVJPAQG-UHFFFAOYSA-N
XLogP2.98
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amine
CID 26325235
4-(Azidomethyl)-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 12142287
3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 155539266
4-(4-Methoxyphenyl)-1-phenylpyrazole
CID 4649683
4-Fluoro-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 122398732
1-[2-(4-Methoxyphenyl)-6-methylphenyl]pyrazole
CID 102052634
5-(4-Methoxyphenyl)-1-phenyl-1H-pyrazole
CID 13287220
3-(4-Methoxyphenyl)-1-phenyl-1H-pyrazole
CID 34179063
1,5-Bis(4-methoxyphenyl)pyrazole
CID 57058186
3-(4-Methoxyphenyl)-1-(4-methylphenyl)pyrazole
CID 57266359
1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(2-fluoro-4-methoxybenzyl)ethanamine
CID 45169136
1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(4-methoxybenzyl)ethanamine
CID 45211210

Frequently Asked Questions

What is the IUPAC name of 5-[5-iodo-1-(2-methylphenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole?
The IUPAC name of 5-[5-iodo-1-(2-methylphenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole (CID 90029721) is 5-[5-iodo-1-(2-methylphenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole.
What is the SMILES notation for 5-[5-iodo-1-(2-methylphenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole?
The canonical SMILES for 5-[5-iodo-1-(2-methylphenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole is COc1ccc(CN2NNN=C2c2cnn(-c3ccccc3C)c2I)cc1.
What is the InChIKey of 5-[5-iodo-1-(2-methylphenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole?
The InChIKey is ABGNEQJJVJPAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19IN6O/c1-13-5-3-4-6-17(13)26-18(20)16(11-21-26)19-22-23-24-25(19)12-14-7-9-15(27-2)10-8-14/h3-11,23-24H,12H2,1-2H3.
What are the key properties of 5-[5-iodo-1-(2-methylphenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole?
5-[5-iodo-1-(2-methylphenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole has a molecular weight of 474.31 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-iodo-1-(2-methylphenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole is sourced from PubChem (CID 90029721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).