2-[4-[4-(2-fluorophenoxy)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid

C17H20FN3O4 — CID 120697596

IUPAC2-[4-[4-(2-fluorophenoxy)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)CCCOc2ccccc2F)cn1
InChIInChI=1S/C17H20FN3O4/c1-17(2,16(23)24)21-11-12(10-19-21)20-15(22)8-5-9-25-14-7-4-3-6-13(14)18/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyWJRMMWKKNLTGIU-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.64
Rot. Bonds8

About 2-[4-[4-(2-fluorophenoxy)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid

2-[4-[4-(2-fluorophenoxy)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid (PubChem CID 120697596) has the molecular formula C17H20FN3O4 and a molecular weight of 349.36 g/mol. Its IUPAC name is 2-[4-[4-(2-fluorophenoxy)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-(2-fluorophenoxy)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid
PubChem CID120697596
Molecular FormulaC17H20FN3O4
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name2-[4-[4-(2-fluorophenoxy)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)CCCOc2ccccc2F)cn1
InChIInChI=1S/C17H20FN3O4/c1-17(2,16(23)24)21-11-12(10-19-21)20-15(22)8-5-9-25-14-7-4-3-6-13(14)18/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyWJRMMWKKNLTGIU-UHFFFAOYSA-N
XLogP2.64
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[4-(3-propan-2-yloxypropanoylamino)pyrazol-1-yl]propanoic acid
CID 120696798
2-[4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697343
2-[4-[[2-(2,5-difluorophenyl)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696427
4-(2-fluorophenoxy)-N-(2-methylpyrazol-3-yl)butanamide
CID 110473898
4-(2-fluorophenoxy)-N-(5-methyl-2-pyridinyl)butanamide
CID 52714969
3-(2-fluorophenoxy)-N-(4-fluorophenyl)propanamide
CID 47097682
4-[4-(2-fluorophenoxy)butanoylamino]-N-methylbenzamide
CID 60549875
2-methyl-2-[4-(6-thiophen-2-ylhexanoylamino)pyrazol-1-yl]propanoic acid
CID 120697578
2-[4-[[2-(2-methoxyethoxy)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696437
2-methyl-2-[4-[3-(thiophene-2-carbonylamino)propanoylamino]pyrazol-1-yl]propanoic acid
CID 120696381
N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-4-(2-fluorophenoxy)butanamide
CID 55960129
2-methyl-2-[4-[[2-(2-methylphenyl)sulfanylacetyl]amino]pyrazol-1-yl]propanoic acid
CID 120696215

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-fluorophenoxy)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-(2-fluorophenoxy)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid (CID 120697596) is 2-[4-[4-(2-fluorophenoxy)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-(2-fluorophenoxy)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-(2-fluorophenoxy)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)n1cc(NC(=O)CCCOc2ccccc2F)cn1.
What is the InChIKey of 2-[4-[4-(2-fluorophenoxy)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is WJRMMWKKNLTGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4/c1-17(2,16(23)24)21-11-12(10-19-21)20-15(22)8-5-9-25-14-7-4-3-6-13(14)18/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 2-[4-[4-(2-fluorophenoxy)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid?
2-[4-[4-(2-fluorophenoxy)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 349.36 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-fluorophenoxy)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 120697596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).