2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoacetic acid

C14H15N3O3 — CID 86290103

IUPAC2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoacetic acid
SMILESCc1cccc(C)c1N(Cn1cccn1)C(=O)C(=O)O
InChIInChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyPHMHHVKFXZNTKU-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.58
Rot. Bonds3

About 2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoacetic acid

2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoacetic acid (PubChem CID 86290103) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoacetic acid
PubChem CID86290103
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoacetic acid
SMILESCc1cccc(C)c1N(Cn1cccn1)C(=O)C(=O)O
InChIInChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyPHMHHVKFXZNTKU-UHFFFAOYSA-N
XLogP1.58
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dimethylphenyl)-2-[(S)-methylsulfinyl]-N-(pyrazol-1-ylmethyl)acetamide
CID 95705929
N-(2-ethyl-6-methylphenyl)-N-(pyrazol-1-ylmethyl)acetamide
CID 70498647
sodium 2-oxo-2-[N-(pyrazol-1-ylmethyl)-2,6-bis(trideuteriomethyl)anilino]ethanesulfonate
CID 156613467
2-chloro-N-(2-methylphenyl)-N-(pyrazol-1-ylmethyl)propanamide
CID 19805763
N-(acetamidomethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 67899906
2-chloro-N-(2,6-dimethylphenyl)-N-[(4-methylpyrazol-1-yl)methyl]acetamide
CID 13324365
1-[(2,6-dimethylphenyl)methyl]pyrazole
CID 79032553
2-chloro-N-(2-ethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide
CID 19604920
N-(3-chloro-2,6-diethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;hydrochloride
CID 70467726
2-methyl-6-pyrazol-1-ylbenzoic acid
CID 84670599
(2,6-dimethylphenyl)-(1-propylimidazol-2-yl)methanone
CID 114026338
N-[2-(2,6-dimethylphenoxy)ethyl]-3-pyrazol-1-ylpropanamide
CID 47036492

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoacetic acid?
The IUPAC name of 2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoacetic acid (CID 86290103) is 2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoacetic acid is Cc1cccc(C)c1N(Cn1cccn1)C(=O)C(=O)O.
What is the InChIKey of 2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoacetic acid?
The InChIKey is PHMHHVKFXZNTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoacetic acid?
2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoacetic acid has a molecular weight of 273.29 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoacetic acid is sourced from PubChem (CID 86290103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).