2-[3-(4-carboxy-1H-benzimidazol-2-yl)-1H-pyrazol-5-yl]-1H-benzimidazole-4-carboxylic acid

C19H12N6O4 — CID 136711206

IUPAC2-[3-(4-carboxy-1H-benzimidazol-2-yl)-1H-pyrazol-5-yl]-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(-c3cc(-c4nc5c(C(=O)O)cccc5[nH]4)[nH]n3)nc12
InChIInChI=1S/C19H12N6O4/c26-18(27)8-3-1-5-10-14(8)22-16(20-10)12-7-13(25-24-12)17-21-11-6-2-4-9(19(28)29)15(11)23-17/h1-7H,(H,20,22)(H,21,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyUSBMXZWHKDDJDF-UHFFFAOYSA-N
MW388.34 g/mol
LogP2.89
Rot. Bonds4

About 2-[3-(4-carboxy-1H-benzimidazol-2-yl)-1H-pyrazol-5-yl]-1H-benzimidazole-4-carboxylic acid

2-[3-(4-carboxy-1H-benzimidazol-2-yl)-1H-pyrazol-5-yl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 136711206) has the molecular formula C19H12N6O4 and a molecular weight of 388.34 g/mol. Its IUPAC name is 2-[3-(4-carboxy-1H-benzimidazol-2-yl)-1H-pyrazol-5-yl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-carboxy-1H-benzimidazol-2-yl)-1H-pyrazol-5-yl]-1H-benzimidazole-4-carboxylic acid
PubChem CID136711206
Molecular FormulaC19H12N6O4
Molecular Weight388.34 g/mol
Exact Mass388.09
IUPAC Name2-[3-(4-carboxy-1H-benzimidazol-2-yl)-1H-pyrazol-5-yl]-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(-c3cc(-c4nc5c(C(=O)O)cccc5[nH]4)[nH]n3)nc12
InChIInChI=1S/C19H12N6O4/c26-18(27)8-3-1-5-10-14(8)22-16(20-10)12-7-13(25-24-12)17-21-11-6-2-4-9(19(28)29)15(11)23-17/h1-7H,(H,20,22)(H,21,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyUSBMXZWHKDDJDF-UHFFFAOYSA-N
XLogP2.89
TPSA160.64 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 52.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

US11028054, Example 111
CID 135313634
2-(trifluoromethyl)-1H-1,3-benzodiazole-7-carboxylic acid
CID 654080
4-(4-Carbamoyl-1H-1,3-benzodiazol-2-YL)benzoic acid
CID 10755250
2-Biphenyl-4-yl-1H-benzoimidazole-4-carboxylic acid
CID 46945388
3-(1H-benzoimidazol-2-yl)-N-(4-hydroxyphenyl)-1H-indazole-6-carboxamide
CID 135839313
2-(5-isoquinolin-4-yl-1H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzoimidazole-4-carboxylic acid
CID 136118033
2-Phenylbenzimidazole-4-carboxylic acid
CID 2771802
2-methyl-1H-1,3-benzodiazole-4-carboxylic acid
CID 10607360
Indazole-benzimidazole, 18
CID 135928484
2-{3-[2-(1H-benzimidazol-2-yl)-2-cyanovinyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoic acid
CID 5739378
2-(2'-Fluoro[1,1'-biphenyl]-4-yl)-1H-benzimidazole-7-carboxylic acid
CID 46945791
2-(2-fluoro-4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 46946187

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-carboxy-1H-benzimidazol-2-yl)-1H-pyrazol-5-yl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[3-(4-carboxy-1H-benzimidazol-2-yl)-1H-pyrazol-5-yl]-1H-benzimidazole-4-carboxylic acid (CID 136711206) is 2-[3-(4-carboxy-1H-benzimidazol-2-yl)-1H-pyrazol-5-yl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(4-carboxy-1H-benzimidazol-2-yl)-1H-pyrazol-5-yl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(4-carboxy-1H-benzimidazol-2-yl)-1H-pyrazol-5-yl]-1H-benzimidazole-4-carboxylic acid is O=C(O)c1cccc2[nH]c(-c3cc(-c4nc5c(C(=O)O)cccc5[nH]4)[nH]n3)nc12.
What is the InChIKey of 2-[3-(4-carboxy-1H-benzimidazol-2-yl)-1H-pyrazol-5-yl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is USBMXZWHKDDJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N6O4/c26-18(27)8-3-1-5-10-14(8)22-16(20-10)12-7-13(25-24-12)17-21-11-6-2-4-9(19(28)29)15(11)23-17/h1-7H,(H,20,22)(H,21,23)(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 2-[3-(4-carboxy-1H-benzimidazol-2-yl)-1H-pyrazol-5-yl]-1H-benzimidazole-4-carboxylic acid?
2-[3-(4-carboxy-1H-benzimidazol-2-yl)-1H-pyrazol-5-yl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 388.34 g/mol, XLogP of 2.89, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-carboxy-1H-benzimidazol-2-yl)-1H-pyrazol-5-yl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 136711206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).