3-[2-(3-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]propanoic acid

C15H18N2O4 — CID 117124050

IUPAC3-[2-(3-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]propanoic acid
SMILESCC(C)c1[nH]n(-c2cccc(O)c2)c(=O)c1CCC(=O)O
InChIInChI=1S/C15H18N2O4/c1-9(2)14-12(6-7-13(19)20)15(21)17(16-14)10-4-3-5-11(18)8-10/h3-5,8-9,16,18H,6-7H2,1-2H3,(H,19,20)
InChIKeyBTSMWRGWTUUWKN-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.01
Rot. Bonds5

About 3-[2-(3-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]propanoic acid

3-[2-(3-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]propanoic acid (PubChem CID 117124050) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[2-(3-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]propanoic acid
PubChem CID117124050
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-[2-(3-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]propanoic acid
SMILESCC(C)c1[nH]n(-c2cccc(O)c2)c(=O)c1CCC(=O)O
InChIInChI=1S/C15H18N2O4/c1-9(2)14-12(6-7-13(19)20)15(21)17(16-14)10-4-3-5-11(18)8-10/h3-5,8-9,16,18H,6-7H2,1-2H3,(H,19,20)
InChIKeyBTSMWRGWTUUWKN-UHFFFAOYSA-N
XLogP2.01
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-hydroxyethyl)-2-phenyl-5-propan-2-yl-1H-pyrazol-3-one
CID 117123478
2-[2-(4-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]acetic acid
CID 117124316
3-[2-(3-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid
CID 115068713
4-(aminomethyl)-5-ethyl-2-(3-hydroxyphenyl)-1H-pyrazol-3-one
CID 117123879
4-(3-aminopropyl)-2-(4-hydroxyphenyl)-5-propan-2-yl-1H-pyrazol-3-one
CID 117124240
3-[3-hydroxy-2-(3-methoxyphenyl)-5-oxo-1H-pyrazol-4-yl]propanoic acid
CID 117123164
3-[5-ethyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid
CID 117124325
3-[1-(3-hydroxyphenyl)triazol-4-yl]propanoic acid
CID 82369403
2-[2-(3-hydroxyphenyl)-5-oxo-1H-pyrazol-4-yl]acetic acid
CID 83895937
2-[5-tert-butyl-2-(3-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 117124011
4-(hydroxymethyl)-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 117124060
3-[2-(3-hydroxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
CID 136889147

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-(3-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]propanoic acid (CID 117124050) is 3-[2-(3-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(3-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(3-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]propanoic acid is CC(C)c1[nH]n(-c2cccc(O)c2)c(=O)c1CCC(=O)O.
What is the InChIKey of 3-[2-(3-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]propanoic acid?
The InChIKey is BTSMWRGWTUUWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-9(2)14-12(6-7-13(19)20)15(21)17(16-14)10-4-3-5-11(18)8-10/h3-5,8-9,16,18H,6-7H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-(3-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]propanoic acid?
3-[2-(3-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]propanoic acid has a molecular weight of 290.32 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 117124050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).