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

C20H17BrN6O — CID 46176282

IUPAC4-[2-(4-bromophenyl)-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1-n1c(Cc2nn[nH]n2)ccc1-c1ccc(Br)cc1
InChIInChI=1S/C20H17BrN6O/c1-12-10-14(20(22)28)4-8-17(12)27-16(11-19-23-25-26-24-19)7-9-18(27)13-2-5-15(21)6-3-13/h2-10H,11H2,1H3,(H2,22,28)(H,23,24,25,26)
InChIKeyQXFUCGFJJRTWSI-UHFFFAOYSA-N
MW437.30 g/mol
LogP3.42
Rot. Bonds5

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

4-[2-(4-bromophenyl)-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]-3-methylbenzamide (PubChem CID 46176282) has the molecular formula C20H17BrN6O and a molecular weight of 437.30 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]-3-methylbenzamide
PubChem CID46176282
Molecular FormulaC20H17BrN6O
Molecular Weight437.30 g/mol
Exact Mass436.06
IUPAC Name4-[2-(4-bromophenyl)-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1-n1c(Cc2nn[nH]n2)ccc1-c1ccc(Br)cc1
InChIInChI=1S/C20H17BrN6O/c1-12-10-14(20(22)28)4-8-17(12)27-16(11-19-23-25-26-24-19)7-9-18(27)13-2-5-15(21)6-3-13/h2-10H,11H2,1H3,(H2,22,28)(H,23,24,25,26)
InChIKeyQXFUCGFJJRTWSI-UHFFFAOYSA-N
XLogP3.42
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 53.42
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-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]-3-methylbenzamide?
The IUPAC name of 4-[2-(4-bromophenyl)-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]-3-methylbenzamide (CID 46176282) is 4-[2-(4-bromophenyl)-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]-3-methylbenzamide.
What is the SMILES notation for 4-[2-(4-bromophenyl)-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]-3-methylbenzamide?
The canonical SMILES for 4-[2-(4-bromophenyl)-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]-3-methylbenzamide is Cc1cc(C(N)=O)ccc1-n1c(Cc2nn[nH]n2)ccc1-c1ccc(Br)cc1.
What is the InChIKey of 4-[2-(4-bromophenyl)-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]-3-methylbenzamide?
The InChIKey is QXFUCGFJJRTWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN6O/c1-12-10-14(20(22)28)4-8-17(12)27-16(11-19-23-25-26-24-19)7-9-18(27)13-2-5-15(21)6-3-13/h2-10H,11H2,1H3,(H2,22,28)(H,23,24,25,26).
What are the key properties of 4-[2-(4-bromophenyl)-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]-3-methylbenzamide?
4-[2-(4-bromophenyl)-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]-3-methylbenzamide has a molecular weight of 437.30 g/mol, XLogP of 3.42, 5 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-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]-3-methylbenzamide is sourced from PubChem (CID 46176282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).