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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).