2-[4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid

C19H23N3O4 — CID 120696454

IUPAC2-[4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCc1ccc(C)c(C(=O)CCC(=O)Nc2cnn(C(C)(C)C(=O)O)c2)c1
InChIInChI=1S/C19H23N3O4/c1-12-5-6-13(2)15(9-12)16(23)7-8-17(24)21-14-10-20-22(11-14)19(3,4)18(25)26/h5-6,9-11H,7-8H2,1-4H3,(H,21,24)(H,25,26)
InChIKeyJAQOFDWYEQJWQA-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.92
Rot. Bonds7

About 2-[4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid

2-[4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid (PubChem CID 120696454) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
PubChem CID120696454
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name2-[4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCc1ccc(C)c(C(=O)CCC(=O)Nc2cnn(C(C)(C)C(=O)O)c2)c1
InChIInChI=1S/C19H23N3O4/c1-12-5-6-13(2)15(9-12)16(23)7-8-17(24)21-14-10-20-22(11-14)19(3,4)18(25)26/h5-6,9-11H,7-8H2,1-4H3,(H,21,24)(H,25,26)
InChIKeyJAQOFDWYEQJWQA-UHFFFAOYSA-N
XLogP2.92
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697609
2-[4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697343
2-methyl-2-[4-[(4-methylbenzoyl)amino]pyrazol-1-yl]propanoic acid
CID 120696431
2-methyl-2-[4-(3-propan-2-yloxypropanoylamino)pyrazol-1-yl]propanoic acid
CID 120696798
2-methyl-2-[4-[[2-(2-methylphenyl)sulfanylacetyl]amino]pyrazol-1-yl]propanoic acid
CID 120696215
2-methyl-2-[4-[[2-methyl-2-(4-methylphenyl)propanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696541
4-(2,5-dimethylphenyl)-N-(4-methyl-2-pyridinyl)-4-oxobutanamide
CID 24538133
4-(2,5-dimethylphenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]-4-oxobutanamide
CID 9107182
2-methyl-2-[4-[3-(thiophene-2-carbonylamino)propanoylamino]pyrazol-1-yl]propanoic acid
CID 120696381
4-(2,5-dimethylphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-4-oxobutanamide
CID 9494110
2-[4-[[2-(2,5-difluorophenyl)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696427
N-(2-amino-2-methylpropyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 119628325

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid (CID 120696454) is 2-[4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid is Cc1ccc(C)c(C(=O)CCC(=O)Nc2cnn(C(C)(C)C(=O)O)c2)c1.
What is the InChIKey of 2-[4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is JAQOFDWYEQJWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-12-5-6-13(2)15(9-12)16(23)7-8-17(24)21-14-10-20-22(11-14)19(3,4)18(25)26/h5-6,9-11H,7-8H2,1-4H3,(H,21,24)(H,25,26).
What are the key properties of 2-[4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
2-[4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 357.41 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 120696454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).