5-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1-butyltetrazole

C16H22BrN5 — CID 55829935

IUPAC5-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1-butyltetrazole
SMILESCCCCn1nnnc1CN1CCCC1c1ccc(Br)cc1
InChIInChI=1S/C16H22BrN5/c1-2-3-11-22-16(18-19-20-22)12-21-10-4-5-15(21)13-6-8-14(17)9-7-13/h6-9,15H,2-5,10-12H2,1H3
InChIKeyMGDJBFRJUVSYFD-UHFFFAOYSA-N
MW364.29 g/mol
LogP3.57
Rot. Bonds6

About 5-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1-butyltetrazole

5-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1-butyltetrazole (PubChem CID 55829935) has the molecular formula C16H22BrN5 and a molecular weight of 364.29 g/mol. Its IUPAC name is 5-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1-butyltetrazole.

Molecular Properties

Compound Name5-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1-butyltetrazole
PubChem CID55829935
Molecular FormulaC16H22BrN5
Molecular Weight364.29 g/mol
Exact Mass363.11
IUPAC Name5-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1-butyltetrazole
SMILESCCCCn1nnnc1CN1CCCC1c1ccc(Br)cc1
InChIInChI=1S/C16H22BrN5/c1-2-3-11-22-16(18-19-20-22)12-21-10-4-5-15(21)13-6-8-14(17)9-7-13/h6-9,15H,2-5,10-12H2,1H3
InChIKeyMGDJBFRJUVSYFD-UHFFFAOYSA-N
XLogP3.57
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1-butyltetrazole?
The IUPAC name of 5-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1-butyltetrazole (CID 55829935) is 5-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1-butyltetrazole.
What is the SMILES notation for 5-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1-butyltetrazole?
The canonical SMILES for 5-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1-butyltetrazole is CCCCn1nnnc1CN1CCCC1c1ccc(Br)cc1.
What is the InChIKey of 5-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1-butyltetrazole?
The InChIKey is MGDJBFRJUVSYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN5/c1-2-3-11-22-16(18-19-20-22)12-21-10-4-5-15(21)13-6-8-14(17)9-7-13/h6-9,15H,2-5,10-12H2,1H3.
What are the key properties of 5-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1-butyltetrazole?
5-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1-butyltetrazole has a molecular weight of 364.29 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1-butyltetrazole is sourced from PubChem (CID 55829935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).