3-[1-(3,5-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid

C16H20N2O2 — CID 43542554

IUPAC3-[1-(3,5-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCc1cc(C)cc(-n2nc(C)c(CCC(=O)O)c2C)c1
InChIInChI=1S/C16H20N2O2/c1-10-7-11(2)9-14(8-10)18-13(4)15(12(3)17-18)5-6-16(19)20/h7-9H,5-6H2,1-4H3,(H,19,20)
InChIKeyXPBBKJNYLWHCMJ-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.12
Rot. Bonds4

About 3-[1-(3,5-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid

3-[1-(3,5-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid (PubChem CID 43542554) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[1-(3,5-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3,5-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
PubChem CID43542554
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-[1-(3,5-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCc1cc(C)cc(-n2nc(C)c(CCC(=O)O)c2C)c1
InChIInChI=1S/C16H20N2O2/c1-10-7-11(2)9-14(8-10)18-13(4)15(12(3)17-18)5-6-16(19)20/h7-9H,5-6H2,1-4H3,(H,19,20)
InChIKeyXPBBKJNYLWHCMJ-UHFFFAOYSA-N
XLogP3.12
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 783981
3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16796125
3-[3,5-dimethyl-1-(4-phenylphenyl)pyrazol-4-yl]propanoic acid
CID 97036198
3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 43542930
2-[1-(3,5-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 79224846
3-[1-[4-(ethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 119181040
3-[1-(3,5-dimethylphenyl)-5-methyltriazol-4-yl]propanoic acid
CID 82198813
3-[1-(2-ethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 82093393
3-[1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 86344671
3-[1-(2,3-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 82093389
3-[1-(3,5-dimethylphenyl)tetrazol-5-yl]propanoic acid
CID 82295190
3-[3,5-dimethyl-1-[4-[[(1R,2R)-2-methylcyclopropyl]carbamoyl]phenyl]pyrazol-4-yl]propanoic acid
CID 124690843

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(3,5-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid (CID 43542554) is 3-[1-(3,5-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3,5-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(3,5-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid is Cc1cc(C)cc(-n2nc(C)c(CCC(=O)O)c2C)c1.
What is the InChIKey of 3-[1-(3,5-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The InChIKey is XPBBKJNYLWHCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-10-7-11(2)9-14(8-10)18-13(4)15(12(3)17-18)5-6-16(19)20/h7-9H,5-6H2,1-4H3,(H,19,20).
What are the key properties of 3-[1-(3,5-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
3-[1-(3,5-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid has a molecular weight of 272.35 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 43542554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).