2-benzyl-5-[1-(3-bromophenyl)-5-chloropyrazol-4-yl]tetrazole

C17H12BrClN6 — CID 90033956

IUPAC2-benzyl-5-[1-(3-bromophenyl)-5-chloropyrazol-4-yl]tetrazole
SMILESClc1c(-c2nnn(Cc3ccccc3)n2)cnn1-c1cccc(Br)c1
InChIInChI=1S/C17H12BrClN6/c18-13-7-4-8-14(9-13)25-16(19)15(10-20-25)17-21-23-24(22-17)11-12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyOVJHLFXWOFHOFS-UHFFFAOYSA-N
MW415.68 g/mol
LogP3.99
Rot. Bonds4

About 2-benzyl-5-[1-(3-bromophenyl)-5-chloropyrazol-4-yl]tetrazole

2-benzyl-5-[1-(3-bromophenyl)-5-chloropyrazol-4-yl]tetrazole (PubChem CID 90033956) has the molecular formula C17H12BrClN6 and a molecular weight of 415.68 g/mol. Its IUPAC name is 2-benzyl-5-[1-(3-bromophenyl)-5-chloropyrazol-4-yl]tetrazole.

Molecular Properties

Compound Name2-benzyl-5-[1-(3-bromophenyl)-5-chloropyrazol-4-yl]tetrazole
PubChem CID90033956
Molecular FormulaC17H12BrClN6
Molecular Weight415.68 g/mol
Exact Mass414.00
IUPAC Name2-benzyl-5-[1-(3-bromophenyl)-5-chloropyrazol-4-yl]tetrazole
SMILESClc1c(-c2nnn(Cc3ccccc3)n2)cnn1-c1cccc(Br)c1
InChIInChI=1S/C17H12BrClN6/c18-13-7-4-8-14(9-13)25-16(19)15(10-20-25)17-21-23-24(22-17)11-12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyOVJHLFXWOFHOFS-UHFFFAOYSA-N
XLogP3.99
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.68
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-benzyl-5-[1-(3-bromophenyl)-5-chloropyrazol-4-yl]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 2-benzyl-5-[1-(3-bromophenyl)-5-chloropyrazol-4-yl]tetrazole?
The IUPAC name of 2-benzyl-5-[1-(3-bromophenyl)-5-chloropyrazol-4-yl]tetrazole (CID 90033956) is 2-benzyl-5-[1-(3-bromophenyl)-5-chloropyrazol-4-yl]tetrazole.
What is the SMILES notation for 2-benzyl-5-[1-(3-bromophenyl)-5-chloropyrazol-4-yl]tetrazole?
The canonical SMILES for 2-benzyl-5-[1-(3-bromophenyl)-5-chloropyrazol-4-yl]tetrazole is Clc1c(-c2nnn(Cc3ccccc3)n2)cnn1-c1cccc(Br)c1.
What is the InChIKey of 2-benzyl-5-[1-(3-bromophenyl)-5-chloropyrazol-4-yl]tetrazole?
The InChIKey is OVJHLFXWOFHOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN6/c18-13-7-4-8-14(9-13)25-16(19)15(10-20-25)17-21-23-24(22-17)11-12-5-2-1-3-6-12/h1-10H,11H2.
What are the key properties of 2-benzyl-5-[1-(3-bromophenyl)-5-chloropyrazol-4-yl]tetrazole?
2-benzyl-5-[1-(3-bromophenyl)-5-chloropyrazol-4-yl]tetrazole has a molecular weight of 415.68 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[1-(3-bromophenyl)-5-chloropyrazol-4-yl]tetrazole is sourced from PubChem (CID 90033956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).