4-[3-(2-aminoethynyl)-4-(4-cyanophenyl)pyrrol-1-yl]benzoic acid

C20H13N3O2 — CID 145494243

IUPAC4-[3-(2-aminoethynyl)-4-(4-cyanophenyl)pyrrol-1-yl]benzoic acid
SMILESN#Cc1ccc(-c2cn(-c3ccc(C(=O)O)cc3)cc2C#CN)cc1
InChIInChI=1S/C20H13N3O2/c21-10-9-17-12-23(18-7-5-16(6-8-18)20(24)25)13-19(17)15-3-1-14(11-22)2-4-15/h1-8,12-13H,21H2,(H,24,25)
InChIKeyRWUQWPJFYFQQSJ-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.98
Rot. Bonds3

About 4-[3-(2-aminoethynyl)-4-(4-cyanophenyl)pyrrol-1-yl]benzoic acid

4-[3-(2-aminoethynyl)-4-(4-cyanophenyl)pyrrol-1-yl]benzoic acid (PubChem CID 145494243) has the molecular formula C20H13N3O2 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-[3-(2-aminoethynyl)-4-(4-cyanophenyl)pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-aminoethynyl)-4-(4-cyanophenyl)pyrrol-1-yl]benzoic acid
PubChem CID145494243
Molecular FormulaC20H13N3O2
Molecular Weight327.34 g/mol
Exact Mass327.10
IUPAC Name4-[3-(2-aminoethynyl)-4-(4-cyanophenyl)pyrrol-1-yl]benzoic acid
SMILESN#Cc1ccc(-c2cn(-c3ccc(C(=O)O)cc3)cc2C#CN)cc1
InChIInChI=1S/C20H13N3O2/c21-10-9-17-12-23(18-7-5-16(6-8-18)20(24)25)13-19(17)15-3-1-14(11-22)2-4-15/h1-8,12-13H,21H2,(H,24,25)
InChIKeyRWUQWPJFYFQQSJ-UHFFFAOYSA-N
XLogP2.98
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-carboxyphenyl)-4-cyanopyrrole-3-carboxylic acid
CID 59477916
4-(3-cyano-4-naphthalen-2-ylpyrrol-1-yl)benzoic acid
CID 59478076
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
4-[3-(2-aminoethynyl)-4-(2-methylpropyl)pyrrol-1-yl]benzoic acid
CID 145494151
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
4-(3-cyano-4-pyridin-4-ylpyrrol-1-yl)benzamide
CID 145494250
4-(3-cyano-4-phenylpyrrol-1-yl)-2-methylbenzoic acid
CID 118052357
methyl 4-[3-(4-chlorophenyl)-4-cyanopyrrol-1-yl]benzoate
CID 58003631
4-[3-cyano-4-[2-(3-hydroxypropoxy)phenyl]pyrrol-1-yl]benzoic acid
CID 59478054
5-(3-cyano-4-phenylpyrrol-1-yl)pyridine-2-carboxylic acid
CID 59477683
4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]benzoic acid
CID 145494387
4-[3-cyano-4-[3-[(3-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid
CID 59477568

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-aminoethynyl)-4-(4-cyanophenyl)pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[3-(2-aminoethynyl)-4-(4-cyanophenyl)pyrrol-1-yl]benzoic acid (CID 145494243) is 4-[3-(2-aminoethynyl)-4-(4-cyanophenyl)pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(2-aminoethynyl)-4-(4-cyanophenyl)pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(2-aminoethynyl)-4-(4-cyanophenyl)pyrrol-1-yl]benzoic acid is N#Cc1ccc(-c2cn(-c3ccc(C(=O)O)cc3)cc2C#CN)cc1.
What is the InChIKey of 4-[3-(2-aminoethynyl)-4-(4-cyanophenyl)pyrrol-1-yl]benzoic acid?
The InChIKey is RWUQWPJFYFQQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O2/c21-10-9-17-12-23(18-7-5-16(6-8-18)20(24)25)13-19(17)15-3-1-14(11-22)2-4-15/h1-8,12-13H,21H2,(H,24,25).
What are the key properties of 4-[3-(2-aminoethynyl)-4-(4-cyanophenyl)pyrrol-1-yl]benzoic acid?
4-[3-(2-aminoethynyl)-4-(4-cyanophenyl)pyrrol-1-yl]benzoic acid has a molecular weight of 327.34 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-aminoethynyl)-4-(4-cyanophenyl)pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 145494243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).