3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-phenylpropanoic acid

C16H20N2O2 — CID 63074617

IUPAC3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-phenylpropanoic acid
SMILESCCc1c(C)nn(CC(C(=O)O)c2ccccc2)c1C
InChIInChI=1S/C16H20N2O2/c1-4-14-11(2)17-18(12(14)3)10-15(16(19)20)13-8-6-5-7-9-13/h5-9,15H,4,10H2,1-3H3,(H,19,20)
InChIKeyRYQCQEURXGXCCC-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.93
Rot. Bonds5

About 3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-phenylpropanoic acid

3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-phenylpropanoic acid (PubChem CID 63074617) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-phenylpropanoic acid
PubChem CID63074617
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-phenylpropanoic acid
SMILESCCc1c(C)nn(CC(C(=O)O)c2ccccc2)c1C
InChIInChI=1S/C16H20N2O2/c1-4-14-11(2)17-18(12(14)3)10-15(16(19)20)13-8-6-5-7-9-13/h5-9,15H,4,10H2,1-3H3,(H,19,20)
InChIKeyRYQCQEURXGXCCC-UHFFFAOYSA-N
XLogP2.93
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-diethylpyrazol-1-yl)-2-phenylpropanoic acid
CID 82692790
3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-2-phenylpropanoic acid
CID 120528892
2-phenyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid
CID 79231907
(2R)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-2-phenylacetic acid
CID 119367917
ethyl 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-phenylacetate
CID 106676934
N-[2-(diethylamino)-2-phenylethyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 46446709
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1-phenylethyl)acetamide
CID 46652170
2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-(4-methylphenyl)ethanamine
CID 61238330
(2R)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-2-phenylacetamide
CID 40895953
3-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]-2-phenylpropanoic acid
CID 120528822
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-ethyl-N-(2-methylphenyl)propanamide
CID 52564198
methyl 2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzoate
CID 82969757

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-phenylpropanoic acid?
The IUPAC name of 3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-phenylpropanoic acid (CID 63074617) is 3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-phenylpropanoic acid?
The canonical SMILES for 3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-phenylpropanoic acid is CCc1c(C)nn(CC(C(=O)O)c2ccccc2)c1C.
What is the InChIKey of 3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-phenylpropanoic acid?
The InChIKey is RYQCQEURXGXCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-4-14-11(2)17-18(12(14)3)10-15(16(19)20)13-8-6-5-7-9-13/h5-9,15H,4,10H2,1-3H3,(H,19,20).
What are the key properties of 3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-phenylpropanoic acid?
3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-phenylpropanoic acid has a molecular weight of 272.35 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-phenylpropanoic acid is sourced from PubChem (CID 63074617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).