2-[3-(4-anilinophenyl)iminopyrazolo[1,5-a]benzimidazol-2-yl]benzoic acid

C28H19N5O2 — CID 58776955

IUPAC2-[3-(4-anilinophenyl)iminopyrazolo[1,5-a]benzimidazol-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1C1=Nn2c(nc3ccccc32)/C1=N\c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C28H19N5O2/c34-28(35)22-11-5-4-10-21(22)25-26(27-31-23-12-6-7-13-24(23)33(27)32-25)30-20-16-14-19(15-17-20)29-18-8-2-1-3-9-18/h1-17,29H,(H,34,35)/b30-26-
InChIKeyMBEWNSBUDVRCDC-BXVZCJGGSA-N
MW457.49 g/mol
LogP5.86
Rot. Bonds5

About 2-[3-(4-anilinophenyl)iminopyrazolo[1,5-a]benzimidazol-2-yl]benzoic acid

2-[3-(4-anilinophenyl)iminopyrazolo[1,5-a]benzimidazol-2-yl]benzoic acid (PubChem CID 58776955) has the molecular formula C28H19N5O2 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-[3-(4-anilinophenyl)iminopyrazolo[1,5-a]benzimidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(4-anilinophenyl)iminopyrazolo[1,5-a]benzimidazol-2-yl]benzoic acid
PubChem CID58776955
Molecular FormulaC28H19N5O2
Molecular Weight457.49 g/mol
Exact Mass457.15
IUPAC Name2-[3-(4-anilinophenyl)iminopyrazolo[1,5-a]benzimidazol-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1C1=Nn2c(nc3ccccc32)/C1=N\c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C28H19N5O2/c34-28(35)22-11-5-4-10-21(22)25-26(27-31-23-12-6-7-13-24(23)33(27)32-25)30-20-16-14-19(15-17-20)29-18-8-2-1-3-9-18/h1-17,29H,(H,34,35)/b30-26-
InChIKeyMBEWNSBUDVRCDC-BXVZCJGGSA-N
XLogP5.86
TPSA91.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-(hydroxyamino)-2-oxoethyl]benzimidazol-2-yl]benzoic acid
CID 155737900
2-[(4-anilinophenyl)diazenyl]benzoic acid
CID 101005663
methanol;2-[1-(3-oxo-1H-2-benzofuran-1-yl)benzimidazol-2-yl]benzoic acid
CID 138683165
2-anilinobenzoic acid;N-phenylaniline
CID 68732454
2-(2-anilinobenzimidazol-1-yl)acetic acid
CID 15944452
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
N-(4-anilinophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 55457213
4-[4-(4-hydroxyanilino)phenyl]iminocyclohexa-2,5-dien-1-one
CID 70634584
2-(4-anilinophenyl)benzamide
CID 174939572
6-anilino-3-hydroxy-2-methylpyridine-4-carboxylic acid
CID 13227966
6-anilinoimidazo[1,2-a]pyridine-2-carboxylic acid
CID 138634473
4-[2-(4-methylsulfonylphenyl)benzimidazol-1-yl]-N-phenylaniline
CID 58317784

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-anilinophenyl)iminopyrazolo[1,5-a]benzimidazol-2-yl]benzoic acid?
The IUPAC name of 2-[3-(4-anilinophenyl)iminopyrazolo[1,5-a]benzimidazol-2-yl]benzoic acid (CID 58776955) is 2-[3-(4-anilinophenyl)iminopyrazolo[1,5-a]benzimidazol-2-yl]benzoic acid.
What is the SMILES notation for 2-[3-(4-anilinophenyl)iminopyrazolo[1,5-a]benzimidazol-2-yl]benzoic acid?
The canonical SMILES for 2-[3-(4-anilinophenyl)iminopyrazolo[1,5-a]benzimidazol-2-yl]benzoic acid is O=C(O)c1ccccc1C1=Nn2c(nc3ccccc32)/C1=N\c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 2-[3-(4-anilinophenyl)iminopyrazolo[1,5-a]benzimidazol-2-yl]benzoic acid?
The InChIKey is MBEWNSBUDVRCDC-BXVZCJGGSA-N. The full InChI is InChI=1S/C28H19N5O2/c34-28(35)22-11-5-4-10-21(22)25-26(27-31-23-12-6-7-13-24(23)33(27)32-25)30-20-16-14-19(15-17-20)29-18-8-2-1-3-9-18/h1-17,29H,(H,34,35)/b30-26-.
What are the key properties of 2-[3-(4-anilinophenyl)iminopyrazolo[1,5-a]benzimidazol-2-yl]benzoic acid?
2-[3-(4-anilinophenyl)iminopyrazolo[1,5-a]benzimidazol-2-yl]benzoic acid has a molecular weight of 457.49 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-anilinophenyl)iminopyrazolo[1,5-a]benzimidazol-2-yl]benzoic acid is sourced from PubChem (CID 58776955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).