2-(1,5-dimethylpyrazol-4-yl)-1H-benzimidazole-4-carboxylic acid

C13H12N4O2 — CID 55150088

IUPAC2-(1,5-dimethylpyrazol-4-yl)-1H-benzimidazole-4-carboxylic acid
SMILESCc1c(-c2nc3c(C(=O)O)cccc3[nH]2)cnn1C
InChIInChI=1S/C13H12N4O2/c1-7-9(6-14-17(7)2)12-15-10-5-3-4-8(13(18)19)11(10)16-12/h3-6H,1-2H3,(H,15,16)(H,18,19)
InChIKeyITTJUJZOUNRKOQ-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.97
Rot. Bonds2

About 2-(1,5-dimethylpyrazol-4-yl)-1H-benzimidazole-4-carboxylic acid

2-(1,5-dimethylpyrazol-4-yl)-1H-benzimidazole-4-carboxylic acid (PubChem CID 55150088) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 2-(1,5-dimethylpyrazol-4-yl)-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(1,5-dimethylpyrazol-4-yl)-1H-benzimidazole-4-carboxylic acid
PubChem CID55150088
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name2-(1,5-dimethylpyrazol-4-yl)-1H-benzimidazole-4-carboxylic acid
SMILESCc1c(-c2nc3c(C(=O)O)cccc3[nH]2)cnn1C
InChIInChI=1S/C13H12N4O2/c1-7-9(6-14-17(7)2)12-15-10-5-3-4-8(13(18)19)11(10)16-12/h3-6H,1-2H3,(H,15,16)(H,18,19)
InChIKeyITTJUJZOUNRKOQ-UHFFFAOYSA-N
XLogP1.97
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dimethylpyrazol-4-yl)-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-(1,5-dimethylpyrazol-4-yl)-1H-benzimidazole-4-carboxylic acid (CID 55150088) is 2-(1,5-dimethylpyrazol-4-yl)-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(1,5-dimethylpyrazol-4-yl)-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-(1,5-dimethylpyrazol-4-yl)-1H-benzimidazole-4-carboxylic acid is Cc1c(-c2nc3c(C(=O)O)cccc3[nH]2)cnn1C.
What is the InChIKey of 2-(1,5-dimethylpyrazol-4-yl)-1H-benzimidazole-4-carboxylic acid?
The InChIKey is ITTJUJZOUNRKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-7-9(6-14-17(7)2)12-15-10-5-3-4-8(13(18)19)11(10)16-12/h3-6H,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 2-(1,5-dimethylpyrazol-4-yl)-1H-benzimidazole-4-carboxylic acid?
2-(1,5-dimethylpyrazol-4-yl)-1H-benzimidazole-4-carboxylic acid has a molecular weight of 256.26 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dimethylpyrazol-4-yl)-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 55150088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).