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

C14H16N2O2 — CID 82478484

IUPAC3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid
SMILESCc1cc(C)n(-c2cccc(CCC(=O)O)c2)n1
InChIInChI=1S/C14H16N2O2/c1-10-8-11(2)16(15-10)13-5-3-4-12(9-13)6-7-14(17)18/h3-5,8-9H,6-7H2,1-2H3,(H,17,18)
InChIKeyVAWZFNZAKGWGNZ-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.51
Rot. Bonds4

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

3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid (PubChem CID 82478484) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid
PubChem CID82478484
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid
SMILESCc1cc(C)n(-c2cccc(CCC(=O)O)c2)n1
InChIInChI=1S/C14H16N2O2/c1-10-8-11(2)16(15-10)13-5-3-4-12(9-13)6-7-14(17)18/h3-5,8-9H,6-7H2,1-2H3,(H,17,18)
InChIKeyVAWZFNZAKGWGNZ-UHFFFAOYSA-N
XLogP2.51
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]acetic acid;ethane
CID 144722920
3-[3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513031
4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878650
(2S)-2-[[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylcarbamoyl]amino]propanoic acid
CID 126446033
ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50883494
CID 58656859
CID 58656859
3-(6-methyl-4-oxo-1-phenylpyridazin-3-yl)propanoic acid
CID 82419815
3-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)phenyl]propanoic acid
CID 82514139
benzyl N-[3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]prop-2-enyl]carbamate
CID 169472561
3-[3-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid
CID 117367558
3-[3-(benzimidazol-1-yl)phenyl]propanoic acid
CID 82514384
methyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-oxopropanoate
CID 156788382

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid?
The IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid (CID 82478484) is 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid is Cc1cc(C)n(-c2cccc(CCC(=O)O)c2)n1.
What is the InChIKey of 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid?
The InChIKey is VAWZFNZAKGWGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10-8-11(2)16(15-10)13-5-3-4-12(9-13)6-7-14(17)18/h3-5,8-9H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid?
3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 82478484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).