4-[2-(4-bromophenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzamide

C21H19BrN6O — CID 46176284

IUPAC4-[2-(4-bromophenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1-n1c(CCc2nn[nH]n2)ccc1-c1ccc(Br)cc1
InChIInChI=1S/C21H19BrN6O/c1-13-12-15(21(23)29)4-9-18(13)28-17(8-11-20-24-26-27-25-20)7-10-19(28)14-2-5-16(22)6-3-14/h2-7,9-10,12H,8,11H2,1H3,(H2,23,29)(H,24,25,26,27)
InChIKeyQNJXVQJAKJETAK-UHFFFAOYSA-N
MW451.33 g/mol
LogP3.61
Rot. Bonds6

About 4-[2-(4-bromophenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzamide

4-[2-(4-bromophenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzamide (PubChem CID 46176284) has the molecular formula C21H19BrN6O and a molecular weight of 451.33 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzamide
PubChem CID46176284
Molecular FormulaC21H19BrN6O
Molecular Weight451.33 g/mol
Exact Mass450.08
IUPAC Name4-[2-(4-bromophenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1-n1c(CCc2nn[nH]n2)ccc1-c1ccc(Br)cc1
InChIInChI=1S/C21H19BrN6O/c1-13-12-15(21(23)29)4-9-18(13)28-17(8-11-20-24-26-27-25-20)7-10-19(28)14-2-5-16(22)6-3-14/h2-7,9-10,12H,8,11H2,1H3,(H2,23,29)(H,24,25,26,27)
InChIKeyQNJXVQJAKJETAK-UHFFFAOYSA-N
XLogP3.61
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzamide?
The IUPAC name of 4-[2-(4-bromophenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzamide (CID 46176284) is 4-[2-(4-bromophenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzamide.
What is the SMILES notation for 4-[2-(4-bromophenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzamide?
The canonical SMILES for 4-[2-(4-bromophenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzamide is Cc1cc(C(N)=O)ccc1-n1c(CCc2nn[nH]n2)ccc1-c1ccc(Br)cc1.
What is the InChIKey of 4-[2-(4-bromophenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzamide?
The InChIKey is QNJXVQJAKJETAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN6O/c1-13-12-15(21(23)29)4-9-18(13)28-17(8-11-20-24-26-27-25-20)7-10-19(28)14-2-5-16(22)6-3-14/h2-7,9-10,12H,8,11H2,1H3,(H2,23,29)(H,24,25,26,27).
What are the key properties of 4-[2-(4-bromophenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzamide?
4-[2-(4-bromophenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzamide has a molecular weight of 451.33 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzamide is sourced from PubChem (CID 46176284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).