3-[(1-methylpyrazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid

C13H12N4O3 — CID 82873640

IUPAC3-[(1-methylpyrazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
SMILESCn1ccc(Cn2c(=O)[nH]c3ccc(C(=O)O)cc32)n1
InChIInChI=1S/C13H12N4O3/c1-16-5-4-9(15-16)7-17-11-6-8(12(18)19)2-3-10(11)14-13(17)20/h2-6H,7H2,1H3,(H,14,20)(H,18,19)
InChIKeyHNQXSLXNCRKXDA-UHFFFAOYSA-N
MW272.26 g/mol
LogP0.81
Rot. Bonds3

About 3-[(1-methylpyrazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid

3-[(1-methylpyrazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid (PubChem CID 82873640) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 3-[(1-methylpyrazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(1-methylpyrazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
PubChem CID82873640
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name3-[(1-methylpyrazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
SMILESCn1ccc(Cn2c(=O)[nH]c3ccc(C(=O)O)cc32)n1
InChIInChI=1S/C13H12N4O3/c1-16-5-4-9(15-16)7-17-11-6-8(12(18)19)2-3-10(11)14-13(17)20/h2-6H,7H2,1H3,(H,14,20)(H,18,19)
InChIKeyHNQXSLXNCRKXDA-UHFFFAOYSA-N
XLogP0.81
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82784393
3-[(4-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 114956383
3-[(5-bromothiophen-2-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82784397
3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82784604
2-oxo-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-5-carboxylic acid
CID 82783777
3-[(3-fluorophenyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82769095
3-[2-(ethylsulfamoyl)ethyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 106336998
3-(dimethylamino)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 83015711
3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 158875764
1-(2-methylsulfonylethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 54934884
3-(oxan-2-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82783976
3-[2-(cyclopropylamino)-2-oxoethyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82783974

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[(1-methylpyrazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid (CID 82873640) is 3-[(1-methylpyrazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[(1-methylpyrazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[(1-methylpyrazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid is Cn1ccc(Cn2c(=O)[nH]c3ccc(C(=O)O)cc32)n1.
What is the InChIKey of 3-[(1-methylpyrazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
The InChIKey is HNQXSLXNCRKXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-16-5-4-9(15-16)7-17-11-6-8(12(18)19)2-3-10(11)14-13(17)20/h2-6H,7H2,1H3,(H,14,20)(H,18,19).
What are the key properties of 3-[(1-methylpyrazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
3-[(1-methylpyrazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid has a molecular weight of 272.26 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82873640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).