3-[(1-methylpyrazol-3-yl)methyl]benzimidazole-4-carboxylic acid

C13H12N4O2 — CID 112577417

IUPAC3-[(1-methylpyrazol-3-yl)methyl]benzimidazole-4-carboxylic acid
SMILESCn1ccc(Cn2cnc3cccc(C(=O)O)c32)n1
InChIInChI=1S/C13H12N4O2/c1-16-6-5-9(15-16)7-17-8-14-11-4-2-3-10(12(11)17)13(18)19/h2-6,8H,7H2,1H3,(H,18,19)
InChIKeyXGWRUPFRJMIZIF-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.52
Rot. Bonds3

About 3-[(1-methylpyrazol-3-yl)methyl]benzimidazole-4-carboxylic acid

3-[(1-methylpyrazol-3-yl)methyl]benzimidazole-4-carboxylic acid (PubChem CID 112577417) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-[(1-methylpyrazol-3-yl)methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(1-methylpyrazol-3-yl)methyl]benzimidazole-4-carboxylic acid
PubChem CID112577417
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name3-[(1-methylpyrazol-3-yl)methyl]benzimidazole-4-carboxylic acid
SMILESCn1ccc(Cn2cnc3cccc(C(=O)O)c32)n1
InChIInChI=1S/C13H12N4O2/c1-16-6-5-9(15-16)7-17-8-14-11-4-2-3-10(12(11)17)13(18)19/h2-6,8H,7H2,1H3,(H,18,19)
InChIKeyXGWRUPFRJMIZIF-UHFFFAOYSA-N
XLogP1.52
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzylbenzimidazole-4-carboxylic acid
CID 83413316
3-propylbenzimidazole-4-carboxylic acid
CID 82647147
3-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid
CID 112577400
3-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzimidazole-4-carboxylic acid
CID 115933573
3-[(4-chlorophenyl)methyl]benzimidazole-4-carboxylic acid
CID 115932612
3-(3-methylbutyl)benzimidazole-4-carboxylic acid
CID 112577077
3-(3-amino-3-oxopropyl)benzimidazole-4-carboxylic acid
CID 112577165
3-(6-hydroxyhexyl)benzimidazole-4-carboxylic acid
CID 114008925
3-[3-(methylamino)-3-oxopropyl]benzimidazole-4-carboxylic acid
CID 112577230
3-[(3-bromophenyl)methyl]benzimidazole-4-carboxylic acid
CID 115933018
2-methyl-3-[2-(1-methylpyrazol-3-yl)ethyl]benzimidazole-4-carboxylic acid
CID 106106057
3-(4-imidazol-1-ylbutyl)benzimidazole-4-carboxylic acid
CID 115933215

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrazol-3-yl)methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 3-[(1-methylpyrazol-3-yl)methyl]benzimidazole-4-carboxylic acid (CID 112577417) is 3-[(1-methylpyrazol-3-yl)methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(1-methylpyrazol-3-yl)methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-[(1-methylpyrazol-3-yl)methyl]benzimidazole-4-carboxylic acid is Cn1ccc(Cn2cnc3cccc(C(=O)O)c32)n1.
What is the InChIKey of 3-[(1-methylpyrazol-3-yl)methyl]benzimidazole-4-carboxylic acid?
The InChIKey is XGWRUPFRJMIZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-16-6-5-9(15-16)7-17-8-14-11-4-2-3-10(12(11)17)13(18)19/h2-6,8H,7H2,1H3,(H,18,19).
What are the key properties of 3-[(1-methylpyrazol-3-yl)methyl]benzimidazole-4-carboxylic acid?
3-[(1-methylpyrazol-3-yl)methyl]benzimidazole-4-carboxylic acid has a molecular weight of 256.26 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrazol-3-yl)methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 112577417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).