2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]benzoic acid

C14H15N3O3 — CID 115989224

IUPAC2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]benzoic acid
SMILESCc1nn(C)cc1CNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H15N3O3/c1-9-10(8-17(2)16-9)7-15-13(18)11-5-3-4-6-12(11)14(19)20/h3-6,8H,7H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyHRGBJGACDYYORQ-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.36
Rot. Bonds4

About 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]benzoic acid

2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]benzoic acid (PubChem CID 115989224) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]benzoic acid
PubChem CID115989224
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]benzoic acid
SMILESCc1nn(C)cc1CNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H15N3O3/c1-9-10(8-17(2)16-9)7-15-13(18)11-5-3-4-6-12(11)14(19)20/h3-6,8H,7H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyHRGBJGACDYYORQ-UHFFFAOYSA-N
XLogP1.36
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluorobenzamide
CID 112668766
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-phenylacetamide
CID 19288393
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-ethoxybenzamide
CID 19288564
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-hydroxyprop-1-ynyl)benzamide
CID 115991498
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-hydroxy-4-methylbenzamide
CID 112670100
2-(2-aminophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide
CID 112668170
2-amino-5-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide
CID 112670930
2-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-hydroxybenzamide
CID 107075896
2-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-phenylacetamide
CID 112669565
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-phenoxyacetamide
CID 42352426
5-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-methylpyrazole-4-carboxamide
CID 112671836
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-indazole-3-carboxamide
CID 115991487

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]benzoic acid?
The IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]benzoic acid (CID 115989224) is 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]benzoic acid is Cc1nn(C)cc1CNC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]benzoic acid?
The InChIKey is HRGBJGACDYYORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-9-10(8-17(2)16-9)7-15-13(18)11-5-3-4-6-12(11)14(19)20/h3-6,8H,7H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]benzoic acid?
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]benzoic acid has a molecular weight of 273.29 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]benzoic acid is sourced from PubChem (CID 115989224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).