2-[2-[methyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]ethyl]benzoic acid

C15H17N3O3 — CID 104547005

IUPAC2-[2-[methyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]ethyl]benzoic acid
SMILESCc1cc(C(=O)N(C)CCc2ccccc2C(=O)O)n[nH]1
InChIInChI=1S/C15H17N3O3/c1-10-9-13(17-16-10)14(19)18(2)8-7-11-5-3-4-6-12(11)15(20)21/h3-6,9H,7-8H2,1-2H3,(H,16,17)(H,20,21)
InChIKeyVARPWQKUJKOUET-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.73
Rot. Bonds5

About 2-[2-[methyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]ethyl]benzoic acid

2-[2-[methyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]ethyl]benzoic acid (PubChem CID 104547005) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[2-[methyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[methyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]ethyl]benzoic acid
PubChem CID104547005
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[2-[methyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]ethyl]benzoic acid
SMILESCc1cc(C(=O)N(C)CCc2ccccc2C(=O)O)n[nH]1
InChIInChI=1S/C15H17N3O3/c1-10-9-13(17-16-10)14(19)18(2)8-7-11-5-3-4-6-12(11)15(20)21/h3-6,9H,7-8H2,1-2H3,(H,16,17)(H,20,21)
InChIKeyVARPWQKUJKOUET-UHFFFAOYSA-N
XLogP1.73
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[methyl(2H-triazole-4-carbonyl)amino]ethyl]benzoic acid
CID 104547013
2-[2-[methyl(1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid
CID 104547074
2-[2-[(4-bromo-1H-pyrrole-2-carbonyl)-methylamino]ethyl]benzoic acid
CID 104546873
2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid
CID 104548321
2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid
CID 104548293
2-[2-[2-(dimethylamino)ethylcarbamoyl-methylamino]ethyl]benzoic acid
CID 104548567
2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid
CID 104546895
2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid
CID 107986971
2-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]-methylamino]ethyl]benzoic acid
CID 104548332
2-[2-[2,3-dihydro-1,4-dioxine-5-carbonyl(methyl)amino]ethyl]benzoic acid
CID 104546951
2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid
CID 104548755
N-(3-hydroxy-3-phenylpropyl)-N-methyl-5-propyl-1H-pyrazole-3-carboxamide
CID 46996324

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[methyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]ethyl]benzoic acid (CID 104547005) is 2-[2-[methyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[methyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[methyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]ethyl]benzoic acid is Cc1cc(C(=O)N(C)CCc2ccccc2C(=O)O)n[nH]1.
What is the InChIKey of 2-[2-[methyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is VARPWQKUJKOUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10-9-13(17-16-10)14(19)18(2)8-7-11-5-3-4-6-12(11)15(20)21/h3-6,9H,7-8H2,1-2H3,(H,16,17)(H,20,21).
What are the key properties of 2-[2-[methyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]ethyl]benzoic acid?
2-[2-[methyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 104547005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).