2-[4-[2-(1-benzofuran-2-yl)propanoylamino]pyrazol-1-yl]-2-methylpropanoic acid

C18H19N3O4 — CID 120697344

IUPAC2-[4-[2-(1-benzofuran-2-yl)propanoylamino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C(=O)Nc1cnn(C(C)(C)C(=O)O)c1)c1cc2ccccc2o1
InChIInChI=1S/C18H19N3O4/c1-11(15-8-12-6-4-5-7-14(12)25-15)16(22)20-13-9-19-21(10-13)18(2,3)17(23)24/h4-11H,1-3H3,(H,20,22)(H,23,24)
InChIKeyVLDSMRIDFYAIRV-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.19
Rot. Bonds5

About 2-[4-[2-(1-benzofuran-2-yl)propanoylamino]pyrazol-1-yl]-2-methylpropanoic acid

2-[4-[2-(1-benzofuran-2-yl)propanoylamino]pyrazol-1-yl]-2-methylpropanoic acid (PubChem CID 120697344) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-[4-[2-(1-benzofuran-2-yl)propanoylamino]pyrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-(1-benzofuran-2-yl)propanoylamino]pyrazol-1-yl]-2-methylpropanoic acid
PubChem CID120697344
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name2-[4-[2-(1-benzofuran-2-yl)propanoylamino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C(=O)Nc1cnn(C(C)(C)C(=O)O)c1)c1cc2ccccc2o1
InChIInChI=1S/C18H19N3O4/c1-11(15-8-12-6-4-5-7-14(12)25-15)16(22)20-13-9-19-21(10-13)18(2,3)17(23)24/h4-11H,1-3H3,(H,20,22)(H,23,24)
InChIKeyVLDSMRIDFYAIRV-UHFFFAOYSA-N
XLogP3.19
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-[4-[[(2S)-2-phenylpropanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696756
2-(1-benzofuran-2-yl)-N-[4-(1,2,4-triazol-4-yl)phenyl]propanamide
CID 91653293
2-[4-(2,3-dimethylpentanoylamino)pyrazol-1-yl]-2-methylpropanoic acid
CID 120697322
(2S)-2-(1-benzofuran-2-yl)-N-(6-imidazol-1-yl-3-pyridinyl)propanamide
CID 97220819
2-methyl-2-[4-[(5-methylsulfonylfuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid
CID 120696515
2-[4-[(2-methoxy-2-phenylpropanoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696536
2-methyl-2-[4-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696404
2-[4-[(1-benzylcyclopropanecarbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696283
2-methyl-2-[4-[[2-(2-methylphenyl)sulfanylacetyl]amino]pyrazol-1-yl]propanoic acid
CID 120696215
2-[4-[(4-tert-butylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696583
2-methyl-2-[4-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]pyrazol-1-yl]propanoic acid
CID 120696927
2-[4-[[2-(methoxymethyl)benzoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696342

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1-benzofuran-2-yl)propanoylamino]pyrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-(1-benzofuran-2-yl)propanoylamino]pyrazol-1-yl]-2-methylpropanoic acid (CID 120697344) is 2-[4-[2-(1-benzofuran-2-yl)propanoylamino]pyrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-(1-benzofuran-2-yl)propanoylamino]pyrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-(1-benzofuran-2-yl)propanoylamino]pyrazol-1-yl]-2-methylpropanoic acid is CC(C(=O)Nc1cnn(C(C)(C)C(=O)O)c1)c1cc2ccccc2o1.
What is the InChIKey of 2-[4-[2-(1-benzofuran-2-yl)propanoylamino]pyrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is VLDSMRIDFYAIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-11(15-8-12-6-4-5-7-14(12)25-15)16(22)20-13-9-19-21(10-13)18(2,3)17(23)24/h4-11H,1-3H3,(H,20,22)(H,23,24).
What are the key properties of 2-[4-[2-(1-benzofuran-2-yl)propanoylamino]pyrazol-1-yl]-2-methylpropanoic acid?
2-[4-[2-(1-benzofuran-2-yl)propanoylamino]pyrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 341.37 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1-benzofuran-2-yl)propanoylamino]pyrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 120697344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).