3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid

C14H14N4O3 — CID 115990309

IUPAC3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESCc1nn(C)cc1Cn1c(=O)[nH]c2cccc(C(=O)O)c21
InChIInChI=1S/C14H14N4O3/c1-8-9(6-17(2)16-8)7-18-12-10(13(19)20)4-3-5-11(12)15-14(18)21/h3-6H,7H2,1-2H3,(H,15,21)(H,19,20)
InChIKeyAHCYPLFUUXLETF-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.12
Rot. Bonds3

About 3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid

3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid (PubChem CID 115990309) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
PubChem CID115990309
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESCc1nn(C)cc1Cn1c(=O)[nH]c2cccc(C(=O)O)c21
InChIInChI=1S/C14H14N4O3/c1-8-9(6-17(2)16-8)7-18-12-10(13(19)20)4-3-5-11(12)15-14(18)21/h3-6H,7H2,1-2H3,(H,15,21)(H,19,20)
InChIKeyAHCYPLFUUXLETF-UHFFFAOYSA-N
XLogP1.12
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid (CID 115990309) is 3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid is Cc1nn(C)cc1Cn1c(=O)[nH]c2cccc(C(=O)O)c21.
What is the InChIKey of 3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid?
The InChIKey is AHCYPLFUUXLETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-8-9(6-17(2)16-8)7-18-12-10(13(19)20)4-3-5-11(12)15-14(18)21/h3-6H,7H2,1-2H3,(H,15,21)(H,19,20).
What are the key properties of 3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid?
3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid has a molecular weight of 286.29 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115990309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).