1-[(4-bromophenyl)methyl]-5-[1-(3-bromophenyl)pyrazol-4-yl]-2,3-dihydrotetrazole

C17H14Br2N6 — CID 90021086

IUPAC1-[(4-bromophenyl)methyl]-5-[1-(3-bromophenyl)pyrazol-4-yl]-2,3-dihydrotetrazole
SMILESBrc1ccc(CN2NNN=C2c2cnn(-c3cccc(Br)c3)c2)cc1
InChIInChI=1S/C17H14Br2N6/c18-14-6-4-12(5-7-14)10-25-17(21-22-23-25)13-9-20-24(11-13)16-3-1-2-15(19)8-16/h1-9,11,22-23H,10H2
InChIKeyCGOJGJMALVNCFX-UHFFFAOYSA-N
MW462.15 g/mol
LogP3.58
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-5-[1-(3-bromophenyl)pyrazol-4-yl]-2,3-dihydrotetrazole

1-[(4-bromophenyl)methyl]-5-[1-(3-bromophenyl)pyrazol-4-yl]-2,3-dihydrotetrazole (PubChem CID 90021086) has the molecular formula C17H14Br2N6 and a molecular weight of 462.15 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-5-[1-(3-bromophenyl)pyrazol-4-yl]-2,3-dihydrotetrazole.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-5-[1-(3-bromophenyl)pyrazol-4-yl]-2,3-dihydrotetrazole
PubChem CID90021086
Molecular FormulaC17H14Br2N6
Molecular Weight462.15 g/mol
Exact Mass459.96
IUPAC Name1-[(4-bromophenyl)methyl]-5-[1-(3-bromophenyl)pyrazol-4-yl]-2,3-dihydrotetrazole
SMILESBrc1ccc(CN2NNN=C2c2cnn(-c3cccc(Br)c3)c2)cc1
InChIInChI=1S/C17H14Br2N6/c18-14-6-4-12(5-7-14)10-25-17(21-22-23-25)13-9-20-24(11-13)16-3-1-2-15(19)8-16/h1-9,11,22-23H,10H2
InChIKeyCGOJGJMALVNCFX-UHFFFAOYSA-N
XLogP3.58
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.15
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-5-[1-(3-bromophenyl)pyrazol-4-yl]-2,3-dihydrotetrazole?
The IUPAC name of 1-[(4-bromophenyl)methyl]-5-[1-(3-bromophenyl)pyrazol-4-yl]-2,3-dihydrotetrazole (CID 90021086) is 1-[(4-bromophenyl)methyl]-5-[1-(3-bromophenyl)pyrazol-4-yl]-2,3-dihydrotetrazole.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-5-[1-(3-bromophenyl)pyrazol-4-yl]-2,3-dihydrotetrazole?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-5-[1-(3-bromophenyl)pyrazol-4-yl]-2,3-dihydrotetrazole is Brc1ccc(CN2NNN=C2c2cnn(-c3cccc(Br)c3)c2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-5-[1-(3-bromophenyl)pyrazol-4-yl]-2,3-dihydrotetrazole?
The InChIKey is CGOJGJMALVNCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2N6/c18-14-6-4-12(5-7-14)10-25-17(21-22-23-25)13-9-20-24(11-13)16-3-1-2-15(19)8-16/h1-9,11,22-23H,10H2.
What are the key properties of 1-[(4-bromophenyl)methyl]-5-[1-(3-bromophenyl)pyrazol-4-yl]-2,3-dihydrotetrazole?
1-[(4-bromophenyl)methyl]-5-[1-(3-bromophenyl)pyrazol-4-yl]-2,3-dihydrotetrazole has a molecular weight of 462.15 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-5-[1-(3-bromophenyl)pyrazol-4-yl]-2,3-dihydrotetrazole is sourced from PubChem (CID 90021086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).