2-[bromo(phenyl)methyl]-5-[1-(3-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole

C17H11BrClIN6 — CID 90033313

IUPAC2-[bromo(phenyl)methyl]-5-[1-(3-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole
SMILESClc1cccc(-n2ncc(-c3nnn(C(Br)c4ccccc4)n3)c2I)c1
InChIInChI=1S/C17H11BrClIN6/c18-15(11-5-2-1-3-6-11)26-23-17(22-24-26)14-10-21-25(16(14)20)13-8-4-7-12(19)9-13/h1-10,15H
InChIKeyXOBPWDWZUQPIJU-UHFFFAOYSA-N
MW541.58 g/mol
LogP4.73
Rot. Bonds4

About 2-[bromo(phenyl)methyl]-5-[1-(3-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole

2-[bromo(phenyl)methyl]-5-[1-(3-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole (PubChem CID 90033313) has the molecular formula C17H11BrClIN6 and a molecular weight of 541.58 g/mol. Its IUPAC name is 2-[bromo(phenyl)methyl]-5-[1-(3-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole.

Molecular Properties

Compound Name2-[bromo(phenyl)methyl]-5-[1-(3-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole
PubChem CID90033313
Molecular FormulaC17H11BrClIN6
Molecular Weight541.58 g/mol
Exact Mass539.90
IUPAC Name2-[bromo(phenyl)methyl]-5-[1-(3-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole
SMILESClc1cccc(-n2ncc(-c3nnn(C(Br)c4ccccc4)n3)c2I)c1
InChIInChI=1S/C17H11BrClIN6/c18-15(11-5-2-1-3-6-11)26-23-17(22-24-26)14-10-21-25(16(14)20)13-8-4-7-12(19)9-13/h1-10,15H
InChIKeyXOBPWDWZUQPIJU-UHFFFAOYSA-N
XLogP4.73
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 ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole
CID 90029956
2-[(2-bromophenyl)methyl]-5-[1-(4-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole
CID 90033419
4-[[5-[5-benzylsulfanyl-1-(3-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
CID 90028984
2-benzyl-5-[1-(3-bromophenyl)-5-chloropyrazol-4-yl]tetrazole
CID 90033956
1-(3-chlorophenyl)-5-phenyltetrazole
CID 854387
5-[1-(2-bromophenyl)-5-chloropyrazol-4-yl]-2-propan-2-yltetrazole
CID 154466281
2-benzhydryl-5-(2-bromothiophen-3-yl)tetrazole
CID 59355813
N-[1-(3-chlorophenyl)ethyl]-1-phenyltetrazol-5-amine
CID 42909642
1-(3-chlorophenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole
CID 8859984
1-[[1-(3-chlorophenyl)tetrazol-5-yl]-phenylmethyl]piperidine
CID 122174375
5-amino-1-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide
CID 40899499
N-[2-[2-[2-amino-1-(4-methylphenyl)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-chlorobenzamide
CID 22300953

Frequently Asked Questions

What is the IUPAC name of 2-[bromo(phenyl)methyl]-5-[1-(3-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole?
The IUPAC name of 2-[bromo(phenyl)methyl]-5-[1-(3-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole (CID 90033313) is 2-[bromo(phenyl)methyl]-5-[1-(3-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole.
What is the SMILES notation for 2-[bromo(phenyl)methyl]-5-[1-(3-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole?
The canonical SMILES for 2-[bromo(phenyl)methyl]-5-[1-(3-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole is Clc1cccc(-n2ncc(-c3nnn(C(Br)c4ccccc4)n3)c2I)c1.
What is the InChIKey of 2-[bromo(phenyl)methyl]-5-[1-(3-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole?
The InChIKey is XOBPWDWZUQPIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClIN6/c18-15(11-5-2-1-3-6-11)26-23-17(22-24-26)14-10-21-25(16(14)20)13-8-4-7-12(19)9-13/h1-10,15H.
What are the key properties of 2-[bromo(phenyl)methyl]-5-[1-(3-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole?
2-[bromo(phenyl)methyl]-5-[1-(3-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole has a molecular weight of 541.58 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo(phenyl)methyl]-5-[1-(3-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole is sourced from PubChem (CID 90033313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).