4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3,4-dihydroxybutanoic acid

C15H18N2O4 — CID 171878650

IUPAC4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3,4-dihydroxybutanoic acid
SMILESCc1cc(C)n(-c2cccc(C(O)C(O)CC(=O)O)c2)n1
InChIInChI=1S/C15H18N2O4/c1-9-6-10(2)17(16-9)12-5-3-4-11(7-12)15(21)13(18)8-14(19)20/h3-7,13,15,18,21H,8H2,1-2H3,(H,19,20)
InChIKeyJERASNOYKJKLHA-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.36
Rot. Bonds5

About 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3,4-dihydroxybutanoic acid

4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3,4-dihydroxybutanoic acid (PubChem CID 171878650) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3,4-dihydroxybutanoic acid
PubChem CID171878650
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3,4-dihydroxybutanoic acid
SMILESCc1cc(C)n(-c2cccc(C(O)C(O)CC(=O)O)c2)n1
InChIInChI=1S/C15H18N2O4/c1-9-6-10(2)17(16-9)12-5-3-4-11(7-12)15(21)13(18)8-14(19)20/h3-7,13,15,18,21H,8H2,1-2H3,(H,19,20)
InChIKeyJERASNOYKJKLHA-UHFFFAOYSA-N
XLogP1.36
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-azido-1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propane-1,2-diol
CID 170826996
1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]ethanol
CID 16640536
3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid
CID 82478484
2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]acetic acid;ethane
CID 144722920
3-(3-carboxy-1,2-dihydroxypropyl)benzoic acid
CID 171877534
2-(diethylamino)-N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-2-phenylacetamide
CID 56580511
ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50883494
CID 58656859
CID 58656859
(2S)-2-[[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylcarbamoyl]amino]propanoic acid
CID 126446033
methyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-oxopropanoate
CID 156788382
3-(3,5-dimethylpyrazol-1-yl)-N-(2-methylsulfonylethyl)benzamide
CID 72859306
3-(3,5-dimethylpyrazol-1-yl)benzaldehyde;hydrochloride
CID 46735947

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3,4-dihydroxybutanoic acid (CID 171878650) is 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3,4-dihydroxybutanoic acid is Cc1cc(C)n(-c2cccc(C(O)C(O)CC(=O)O)c2)n1.
What is the InChIKey of 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3,4-dihydroxybutanoic acid?
The InChIKey is JERASNOYKJKLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-9-6-10(2)17(16-9)12-5-3-4-11(7-12)15(21)13(18)8-14(19)20/h3-7,13,15,18,21H,8H2,1-2H3,(H,19,20).
What are the key properties of 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3,4-dihydroxybutanoic acid?
4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3,4-dihydroxybutanoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171878650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).