1-[(3-iodophenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole

C30H23IN4O — CID 164620399

IUPAC1-[(3-iodophenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3n2Cc2cccc(I)c2)cc1
InChIInChI=1S/C30H23IN4O/c1-36-25-16-14-22(15-17-25)29-26(20-35(33-29)24-10-3-2-4-11-24)30-32-27-12-5-6-13-28(27)34(30)19-21-8-7-9-23(31)18-21/h2-18,20H,19H2,1H3
InChIKeyOXCKEQFDJMZHSU-UHFFFAOYSA-N
MW582.45 g/mol
LogP7.22
Rot. Bonds6

About 1-[(3-iodophenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole

1-[(3-iodophenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole (PubChem CID 164620399) has the molecular formula C30H23IN4O and a molecular weight of 582.45 g/mol. Its IUPAC name is 1-[(3-iodophenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole.

Molecular Properties

Compound Name1-[(3-iodophenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole
PubChem CID164620399
Molecular FormulaC30H23IN4O
Molecular Weight582.45 g/mol
Exact Mass582.09
IUPAC Name1-[(3-iodophenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3n2Cc2cccc(I)c2)cc1
InChIInChI=1S/C30H23IN4O/c1-36-25-16-14-22(15-17-25)29-26(20-35(33-29)24-10-3-2-4-11-24)30-32-27-12-5-6-13-28(27)34(30)19-21-8-7-9-23(31)18-21/h2-18,20H,19H2,1H3
InChIKeyOXCKEQFDJMZHSU-UHFFFAOYSA-N
XLogP7.22
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.45
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-iodophenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole?
The IUPAC name of 1-[(3-iodophenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole (CID 164620399) is 1-[(3-iodophenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole.
What is the SMILES notation for 1-[(3-iodophenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole?
The canonical SMILES for 1-[(3-iodophenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole is COc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3n2Cc2cccc(I)c2)cc1.
What is the InChIKey of 1-[(3-iodophenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole?
The InChIKey is OXCKEQFDJMZHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23IN4O/c1-36-25-16-14-22(15-17-25)29-26(20-35(33-29)24-10-3-2-4-11-24)30-32-27-12-5-6-13-28(27)34(30)19-21-8-7-9-23(31)18-21/h2-18,20H,19H2,1H3.
What are the key properties of 1-[(3-iodophenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole?
1-[(3-iodophenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole has a molecular weight of 582.45 g/mol, XLogP of 7.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-iodophenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole is sourced from PubChem (CID 164620399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).