3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-(3-methylphenyl)propanoic acid

C16H19ClN2O2 — CID 79431571

IUPAC3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-(3-methylphenyl)propanoic acid
SMILESCCc1nn(C)c(CC(C(=O)O)c2cccc(C)c2)c1Cl
InChIInChI=1S/C16H19ClN2O2/c1-4-13-15(17)14(19(3)18-13)9-12(16(20)21)11-7-5-6-10(2)8-11/h5-8,12H,4,9H2,1-3H3,(H,20,21)
InChIKeyGPCCKZSKNZHJHS-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.36
Rot. Bonds5

About 3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-(3-methylphenyl)propanoic acid

3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-(3-methylphenyl)propanoic acid (PubChem CID 79431571) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-(3-methylphenyl)propanoic acid
PubChem CID79431571
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-(3-methylphenyl)propanoic acid
SMILESCCc1nn(C)c(CC(C(=O)O)c2cccc(C)c2)c1Cl
InChIInChI=1S/C16H19ClN2O2/c1-4-13-15(17)14(19(3)18-13)9-12(16(20)21)11-7-5-6-10(2)8-11/h5-8,12H,4,9H2,1-3H3,(H,20,21)
InChIKeyGPCCKZSKNZHJHS-UHFFFAOYSA-N
XLogP3.36
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(3-fluorophenyl)propanoic acid
CID 79440853
(2R)-2-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)propanoic acid
CID 106702822
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dimethylphenyl)ethanamine
CID 104998324
4-chloro-5-[3-chloro-2-(3-methylphenyl)propyl]-1,3-diethylpyrazole
CID 79423087
2-(3-methylphenyl)-3-trimethylsilylpropanoic acid
CID 106322983
3-(1-ethylpyrazol-4-yl)-2-(3-methylphenyl)propanoic acid
CID 79436089
3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(2-chlorophenyl)propanoic acid
CID 79439189
3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(3-methylphenyl)propan-1-amine
CID 79416832
2-(3-methylphenyl)-3-[1-(4-methylphenyl)pyrazol-3-yl]propanoic acid
CID 142851704
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butanoic acid
CID 105355535
3-[1-[(3,4-dichlorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
CID 59984404
2-(3-methylphenyl)-5-trimethylsilylpent-4-ynoic acid
CID 22170995

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-(3-methylphenyl)propanoic acid?
The IUPAC name of 3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-(3-methylphenyl)propanoic acid (CID 79431571) is 3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-(3-methylphenyl)propanoic acid?
The canonical SMILES for 3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-(3-methylphenyl)propanoic acid is CCc1nn(C)c(CC(C(=O)O)c2cccc(C)c2)c1Cl.
What is the InChIKey of 3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-(3-methylphenyl)propanoic acid?
The InChIKey is GPCCKZSKNZHJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-4-13-15(17)14(19(3)18-13)9-12(16(20)21)11-7-5-6-10(2)8-11/h5-8,12H,4,9H2,1-3H3,(H,20,21).
What are the key properties of 3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-(3-methylphenyl)propanoic acid?
3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-(3-methylphenyl)propanoic acid has a molecular weight of 306.79 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 79431571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).