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

C18H14ClIN6O — CID 90029127

IUPAC5-[1-(2-chlorophenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole
SMILESCOc1ccc(Cn2nnc(-c3cnn(-c4ccccc4Cl)c3I)n2)cc1
InChIInChI=1S/C18H14ClIN6O/c1-27-13-8-6-12(7-9-13)11-25-23-18(22-24-25)14-10-21-26(17(14)20)16-5-3-2-4-15(16)19/h2-10H,11H2,1H3
InChIKeyDEHDNATZSUZCSI-UHFFFAOYSA-N
MW492.71 g/mol
LogP3.84
Rot. Bonds5

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

5-[1-(2-chlorophenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole (PubChem CID 90029127) has the molecular formula C18H14ClIN6O and a molecular weight of 492.71 g/mol. Its IUPAC name is 5-[1-(2-chlorophenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole.

Molecular Properties

Compound Name5-[1-(2-chlorophenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole
PubChem CID90029127
Molecular FormulaC18H14ClIN6O
Molecular Weight492.71 g/mol
Exact Mass492.00
IUPAC Name5-[1-(2-chlorophenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole
SMILESCOc1ccc(Cn2nnc(-c3cnn(-c4ccccc4Cl)c3I)n2)cc1
InChIInChI=1S/C18H14ClIN6O/c1-27-13-8-6-12(7-9-13)11-25-23-18(22-24-25)14-10-21-26(17(14)20)16-5-3-2-4-15(16)19/h2-10H,11H2,1H3
InChIKeyDEHDNATZSUZCSI-UHFFFAOYSA-N
XLogP3.84
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.71
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole
CID 90021371
5-[1-(2-ethylphenyl)-5-[[1-(2-ethylphenyl)-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole
CID 90028313
2-benzyl-5-[5-chloro-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole
CID 154466290
2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-(4-methoxyphenyl)pyrazol-5-yl]disulfanyl]-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole
CID 90028710
2-benzyl-5-[5-benzylsulfanyl-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole
CID 90028196
5-[5-bromo-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole
CID 90029730
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
benzonitrile;4-[[5-[5-bromo-1-(2-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
CID 90034058
5-(5-bromo-1-ethylpyrazol-4-yl)-2-[(4-methoxyphenyl)methyl]tetrazole
CID 90021074
5-[1-(2,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole
CID 90033989
5-(3,5-diiodophenyl)-2-[(4-methoxyphenyl)methyl]tetrazole
CID 139773840
5-[5-iodo-1-(2-methylphenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole
CID 90029721

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chlorophenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole?
The IUPAC name of 5-[1-(2-chlorophenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole (CID 90029127) is 5-[1-(2-chlorophenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole.
What is the SMILES notation for 5-[1-(2-chlorophenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole?
The canonical SMILES for 5-[1-(2-chlorophenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole is COc1ccc(Cn2nnc(-c3cnn(-c4ccccc4Cl)c3I)n2)cc1.
What is the InChIKey of 5-[1-(2-chlorophenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole?
The InChIKey is DEHDNATZSUZCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClIN6O/c1-27-13-8-6-12(7-9-13)11-25-23-18(22-24-25)14-10-21-26(17(14)20)16-5-3-2-4-15(16)19/h2-10H,11H2,1H3.
What are the key properties of 5-[1-(2-chlorophenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole?
5-[1-(2-chlorophenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole has a molecular weight of 492.71 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-chlorophenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole is sourced from PubChem (CID 90029127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).