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

C17H11BrClIN6 — CID 90033419

IUPAC2-[(2-bromophenyl)methyl]-5-[1-(4-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole
SMILESClc1ccc(-n2ncc(-c3nnn(Cc4ccccc4Br)n3)c2I)cc1
InChIInChI=1S/C17H11BrClIN6/c18-15-4-2-1-3-11(15)10-25-23-17(22-24-25)14-9-21-26(16(14)20)13-7-5-12(19)6-8-13/h1-9H,10H2
InChIKeyUIBBBHZTDCWRCF-UHFFFAOYSA-N
MW541.58 g/mol
LogP4.59
Rot. Bonds4

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

2-[(2-bromophenyl)methyl]-5-[1-(4-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole (PubChem CID 90033419) has the molecular formula C17H11BrClIN6 and a molecular weight of 541.58 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-5-[1-(4-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-5-[1-(4-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole
PubChem CID90033419
Molecular FormulaC17H11BrClIN6
Molecular Weight541.58 g/mol
Exact Mass539.90
IUPAC Name2-[(2-bromophenyl)methyl]-5-[1-(4-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole
SMILESClc1ccc(-n2ncc(-c3nnn(Cc4ccccc4Br)n3)c2I)cc1
InChIInChI=1S/C17H11BrClIN6/c18-15-4-2-1-3-11(15)10-25-23-17(22-24-25)14-9-21-26(16(14)20)13-7-5-12(19)6-8-13/h1-9H,10H2
InChIKeyUIBBBHZTDCWRCF-UHFFFAOYSA-N
XLogP4.59
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-5-[1-(4-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole?
The IUPAC name of 2-[(2-bromophenyl)methyl]-5-[1-(4-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole (CID 90033419) is 2-[(2-bromophenyl)methyl]-5-[1-(4-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-5-[1-(4-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-5-[1-(4-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole is Clc1ccc(-n2ncc(-c3nnn(Cc4ccccc4Br)n3)c2I)cc1.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-5-[1-(4-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole?
The InChIKey is UIBBBHZTDCWRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClIN6/c18-15-4-2-1-3-11(15)10-25-23-17(22-24-25)14-9-21-26(16(14)20)13-7-5-12(19)6-8-13/h1-9H,10H2.
What are the key properties of 2-[(2-bromophenyl)methyl]-5-[1-(4-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole?
2-[(2-bromophenyl)methyl]-5-[1-(4-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole has a molecular weight of 541.58 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-5-[1-(4-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole is sourced from PubChem (CID 90033419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).