3-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]propanoic acid

C16H18FN3O4 — CID 154783276

IUPAC3-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]propanoic acid
SMILESCOc1ccc(CCC(=O)Nc2ccn(CCC(=O)O)n2)cc1F
InChIInChI=1S/C16H18FN3O4/c1-24-13-4-2-11(10-12(13)17)3-5-15(21)18-14-6-8-20(19-14)9-7-16(22)23/h2,4,6,8,10H,3,5,7,9H2,1H3,(H,22,23)(H,18,19,21)
InChIKeyCMKLSTIUDLORQW-UHFFFAOYSA-N
MW335.34 g/mol
LogP2.08
Rot. Bonds8

About 3-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]propanoic acid

3-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]propanoic acid (PubChem CID 154783276) has the molecular formula C16H18FN3O4 and a molecular weight of 335.34 g/mol. Its IUPAC name is 3-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]propanoic acid
PubChem CID154783276
Molecular FormulaC16H18FN3O4
Molecular Weight335.34 g/mol
Exact Mass335.13
IUPAC Name3-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]propanoic acid
SMILESCOc1ccc(CCC(=O)Nc2ccn(CCC(=O)O)n2)cc1F
InChIInChI=1S/C16H18FN3O4/c1-24-13-4-2-11(10-12(13)17)3-5-15(21)18-14-6-8-20(19-14)9-7-16(22)23/h2,4,6,8,10H,3,5,7,9H2,1H3,(H,22,23)(H,18,19,21)
InChIKeyCMKLSTIUDLORQW-UHFFFAOYSA-N
XLogP2.08
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]acetic acid
CID 119230904
3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid
CID 67624266
2-(3-fluoro-4-methoxyphenyl)-N-(1-phenylpyrazol-3-yl)acetamide
CID 135315910
3-(3-fluoro-4-methoxyphenyl)-N-(3-fluoro-4-methylphenyl)propanamide
CID 46657771
3-(3-fluoro-4-methoxyphenyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]propanamide
CID 112805936
3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]-2,2-dimethylpropanoic acid
CID 119249807
N-(benzimidazol-1-yl)-3-(3-fluoro-4-methoxyphenyl)propanamide
CID 134033080
3-(3-fluoro-4-methoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)propanamide
CID 110001057
3-(4-methoxyphenyl)-N-(1-methylpyrazol-3-yl)propanamide
CID 18152521
1-(3-fluoro-4-methoxyphenyl)pentan-3-one
CID 43175845
N-(3-aminopropyl)-3-(3-fluoro-4-methoxyphenyl)propanamide;hydrochloride
CID 119405460
3-(3-fluoro-4-methoxyphenyl)-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119430182

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]propanoic acid (CID 154783276) is 3-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]propanoic acid is COc1ccc(CCC(=O)Nc2ccn(CCC(=O)O)n2)cc1F.
What is the InChIKey of 3-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]propanoic acid?
The InChIKey is CMKLSTIUDLORQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O4/c1-24-13-4-2-11(10-12(13)17)3-5-15(21)18-14-6-8-20(19-14)9-7-16(22)23/h2,4,6,8,10H,3,5,7,9H2,1H3,(H,22,23)(H,18,19,21).
What are the key properties of 3-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]propanoic acid?
3-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]propanoic acid has a molecular weight of 335.34 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 154783276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).