3-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-fluorophenyl]propanoic acid

C16H19FN2O2 — CID 167971233

IUPAC3-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-fluorophenyl]propanoic acid
SMILESCCn1nc(C)c(-c2ccc(CCC(=O)O)c(F)c2)c1C
InChIInChI=1S/C16H19FN2O2/c1-4-19-11(3)16(10(2)18-19)13-6-5-12(14(17)9-13)7-8-15(20)21/h5-6,9H,4,7-8H2,1-3H3,(H,20,21)
InChIKeyQEHMBOIQQXDZSX-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.34
Rot. Bonds5

About 3-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-fluorophenyl]propanoic acid

3-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-fluorophenyl]propanoic acid (PubChem CID 167971233) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-fluorophenyl]propanoic acid
PubChem CID167971233
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name3-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-fluorophenyl]propanoic acid
SMILESCCn1nc(C)c(-c2ccc(CCC(=O)O)c(F)c2)c1C
InChIInChI=1S/C16H19FN2O2/c1-4-19-11(3)16(10(2)18-19)13-6-5-12(14(17)9-13)7-8-15(20)21/h5-6,9H,4,7-8H2,1-3H3,(H,20,21)
InChIKeyQEHMBOIQQXDZSX-UHFFFAOYSA-N
XLogP3.34
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-fluorobenzoic acid
CID 63805510
3-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]propanoic acid
CID 82483431
3-[4-(4-bromo-3-methylphenyl)-3,5-dimethylpyrazol-1-yl]propanoic acid
CID 84611200
3-[2-ethyl-6-(4-methylphenyl)-3-oxopyridazin-4-yl]propanoic acid
CID 82444762
3-(2,4-difluorophenyl)propanoic acid;hydrochloride
CID 175907360
2-[4-(4-ethoxyphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid
CID 82488999
3-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 127045659
3-(2-fluoro-4-iodophenyl)propanoic acid
CID 91883071
3-(2-bicyclo[3.1.0]hexa-1,3,5-trienyl)propanoic acid
CID 66864173
2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzoic acid
CID 63804633
3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid
CID 159449038
2-[4-(4-ethylsulfanylphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid
CID 39826171

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-fluorophenyl]propanoic acid (CID 167971233) is 3-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-fluorophenyl]propanoic acid is CCn1nc(C)c(-c2ccc(CCC(=O)O)c(F)c2)c1C.
What is the InChIKey of 3-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-fluorophenyl]propanoic acid?
The InChIKey is QEHMBOIQQXDZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-4-19-11(3)16(10(2)18-19)13-6-5-12(14(17)9-13)7-8-15(20)21/h5-6,9H,4,7-8H2,1-3H3,(H,20,21).
What are the key properties of 3-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-fluorophenyl]propanoic acid?
3-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-fluorophenyl]propanoic acid has a molecular weight of 290.34 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 167971233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).