4-[2-phenyl-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]benzoic acid

C20H17N5O2 — CID 46176201

IUPAC4-[2-phenyl-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2c(CCc3nn[nH]n3)ccc2-c2ccccc2)cc1
InChIInChI=1S/C20H17N5O2/c26-20(27)15-6-8-16(9-7-15)25-17(11-13-19-21-23-24-22-19)10-12-18(25)14-4-2-1-3-5-14/h1-10,12H,11,13H2,(H,26,27)(H,21,22,23,24)
InChIKeyJCPLCLAARMZDDC-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.14
Rot. Bonds6

About 4-[2-phenyl-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]benzoic acid

4-[2-phenyl-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]benzoic acid (PubChem CID 46176201) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-[2-phenyl-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-phenyl-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]benzoic acid
PubChem CID46176201
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name4-[2-phenyl-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2c(CCc3nn[nH]n3)ccc2-c2ccccc2)cc1
InChIInChI=1S/C20H17N5O2/c26-20(27)15-6-8-16(9-7-15)25-17(11-13-19-21-23-24-22-19)10-12-18(25)14-4-2-1-3-5-14/h1-10,12H,11,13H2,(H,26,27)(H,21,22,23,24)
InChIKeyJCPLCLAARMZDDC-UHFFFAOYSA-N
XLogP3.14
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.14
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-phenyl-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[2-phenyl-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]benzoic acid (CID 46176201) is 4-[2-phenyl-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-phenyl-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-phenyl-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]benzoic acid is O=C(O)c1ccc(-n2c(CCc3nn[nH]n3)ccc2-c2ccccc2)cc1.
What is the InChIKey of 4-[2-phenyl-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]benzoic acid?
The InChIKey is JCPLCLAARMZDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c26-20(27)15-6-8-16(9-7-15)25-17(11-13-19-21-23-24-22-19)10-12-18(25)14-4-2-1-3-5-14/h1-10,12H,11,13H2,(H,26,27)(H,21,22,23,24).
What are the key properties of 4-[2-phenyl-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]benzoic acid?
4-[2-phenyl-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]benzoic acid has a molecular weight of 359.39 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-phenyl-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 46176201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).