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

C20H16BrN5O2 — CID 67205293

IUPAC4-[2-(4-bromophenyl)-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-n1c(Cc2nn[nH]n2)ccc1-c1ccc(Br)cc1
InChIInChI=1S/C20H16BrN5O2/c1-12-10-14(20(27)28)4-8-17(12)26-16(11-19-22-24-25-23-19)7-9-18(26)13-2-5-15(21)6-3-13/h2-10H,11H2,1H3,(H,27,28)(H,22,23,24,25)
InChIKeyAXUHUHBPFZJLDZ-UHFFFAOYSA-N
MW438.29 g/mol
LogP4.02
Rot. Bonds5

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

4-[2-(4-bromophenyl)-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]-3-methylbenzoic acid (PubChem CID 67205293) has the molecular formula C20H16BrN5O2 and a molecular weight of 438.29 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]-3-methylbenzoic acid
PubChem CID67205293
Molecular FormulaC20H16BrN5O2
Molecular Weight438.29 g/mol
Exact Mass437.05
IUPAC Name4-[2-(4-bromophenyl)-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-n1c(Cc2nn[nH]n2)ccc1-c1ccc(Br)cc1
InChIInChI=1S/C20H16BrN5O2/c1-12-10-14(20(27)28)4-8-17(12)26-16(11-19-22-24-25-23-19)7-9-18(26)13-2-5-15(21)6-3-13/h2-10H,11H2,1H3,(H,27,28)(H,22,23,24,25)
InChIKeyAXUHUHBPFZJLDZ-UHFFFAOYSA-N
XLogP4.02
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.29
LogP ≤ 54.02
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-methylbenzoic acid?
The IUPAC name of 4-[2-(4-bromophenyl)-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]-3-methylbenzoic acid (CID 67205293) is 4-[2-(4-bromophenyl)-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[2-(4-bromophenyl)-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[2-(4-bromophenyl)-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]-3-methylbenzoic acid is Cc1cc(C(=O)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-methylbenzoic acid?
The InChIKey is AXUHUHBPFZJLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O2/c1-12-10-14(20(27)28)4-8-17(12)26-16(11-19-22-24-25-23-19)7-9-18(26)13-2-5-15(21)6-3-13/h2-10H,11H2,1H3,(H,27,28)(H,22,23,24,25).
What are the key properties of 4-[2-(4-bromophenyl)-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]-3-methylbenzoic acid?
4-[2-(4-bromophenyl)-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]-3-methylbenzoic acid has a molecular weight of 438.29 g/mol, XLogP of 4.02, 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-methylbenzoic acid is sourced from PubChem (CID 67205293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).