5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole

C20H21IN6O — CID 90030538

IUPAC5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole
SMILESCCc1ccc(-n2ncc(C3=NNNN3Cc3ccc(OC)cc3)c2I)cc1
InChIInChI=1S/C20H21IN6O/c1-3-14-4-8-16(9-5-14)27-19(21)18(12-22-27)20-23-24-25-26(20)13-15-6-10-17(28-2)11-7-15/h4-12,24-25H,3,13H2,1-2H3
InChIKeyXOYRKDLDKHHJEH-UHFFFAOYSA-N
MW488.33 g/mol
LogP3.23
Rot. Bonds6

About 5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole

5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole (PubChem CID 90030538) has the molecular formula C20H21IN6O and a molecular weight of 488.33 g/mol. Its IUPAC name is 5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole.

Molecular Properties

Compound Name5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole
PubChem CID90030538
Molecular FormulaC20H21IN6O
Molecular Weight488.33 g/mol
Exact Mass488.08
IUPAC Name5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole
SMILESCCc1ccc(-n2ncc(C3=NNNN3Cc3ccc(OC)cc3)c2I)cc1
InChIInChI=1S/C20H21IN6O/c1-3-14-4-8-16(9-5-14)27-19(21)18(12-22-27)20-23-24-25-26(20)13-15-6-10-17(28-2)11-7-15/h4-12,24-25H,3,13H2,1-2H3
InChIKeyXOYRKDLDKHHJEH-UHFFFAOYSA-N
XLogP3.23
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.33
LogP ≤ 53.23
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

5-[5-iodo-1-(2-methylphenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole
CID 90029721
5-[5-bromo-1-(4-chlorophenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole
CID 154466327
5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole
CID 90021371
1-benzyl-5-[5-chloro-1-(4-ethylphenyl)pyrazol-4-yl]-2,3-dihydrotetrazole
CID 154466289
2-(4-methoxyphenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione
CID 90028483
5-[5-benzylsulfanyl-1-(4-ethylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole
CID 90028648
2-(2,6-dichlorophenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione
CID 90034148
5-chloro-2-(4-ethylphenyl)-4-(4-methoxyphenoxy)pyridazin-3-one
CID 46172935
5-[5-benzylsulfanyl-1-(4-ethylphenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole
CID 90028393
5-[1-(2-chlorophenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole
CID 90029127
5-[1-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole
CID 90029387
1-benzyl-5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-2,3-dihydrotetrazole
CID 90034157

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole?
The IUPAC name of 5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole (CID 90030538) is 5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole.
What is the SMILES notation for 5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole?
The canonical SMILES for 5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole is CCc1ccc(-n2ncc(C3=NNNN3Cc3ccc(OC)cc3)c2I)cc1.
What is the InChIKey of 5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole?
The InChIKey is XOYRKDLDKHHJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IN6O/c1-3-14-4-8-16(9-5-14)27-19(21)18(12-22-27)20-23-24-25-26(20)13-15-6-10-17(28-2)11-7-15/h4-12,24-25H,3,13H2,1-2H3.
What are the key properties of 5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole?
5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole has a molecular weight of 488.33 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 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]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole is sourced from PubChem (CID 90030538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).