3-[1-[(2-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid

C15H18N2O3 — CID 115069748

IUPAC3-[1-[(2-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCc1nn(Cc2ccccc2O)c(C)c1CCC(=O)O
InChIInChI=1S/C15H18N2O3/c1-10-13(7-8-15(19)20)11(2)17(16-10)9-12-5-3-4-6-14(12)18/h3-6,18H,7-9H2,1-2H3,(H,19,20)
InChIKeyNUQLISPNEMFGFC-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.27
Rot. Bonds5

About 3-[1-[(2-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid

3-[1-[(2-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid (PubChem CID 115069748) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[1-[(2-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
PubChem CID115069748
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-[1-[(2-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCc1nn(Cc2ccccc2O)c(C)c1CCC(=O)O
InChIInChI=1S/C15H18N2O3/c1-10-13(7-8-15(19)20)11(2)17(16-10)9-12-5-3-4-6-14(12)18/h3-6,18H,7-9H2,1-2H3,(H,19,20)
InChIKeyNUQLISPNEMFGFC-UHFFFAOYSA-N
XLogP2.27
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoate
CID 63272411
3-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 63276901
3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 63278969
3-[1-(2-ethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 82093393
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 783981
3-[3,5-dimethyl-1-(4-phenylphenyl)pyrazol-4-yl]propanoic acid
CID 97036198
3-[1-[(2-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
CID 65296472
methyl 2-[2-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]acetate
CID 115463151
[1-[(2-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol
CID 43647395
methyl 2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzoate
CID 82969757
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 23005590
3-[1-(2,3-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 82093389

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(2-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid (CID 115069748) is 3-[1-[(2-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(2-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(2-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid is Cc1nn(Cc2ccccc2O)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[1-[(2-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
The InChIKey is NUQLISPNEMFGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10-13(7-8-15(19)20)11(2)17(16-10)9-12-5-3-4-6-14(12)18/h3-6,18H,7-9H2,1-2H3,(H,19,20).
What are the key properties of 3-[1-[(2-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
3-[1-[(2-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 115069748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).