2-[5-tert-butyl-2-(2-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid

C15H18N2O4 — CID 117123721

IUPAC2-[5-tert-butyl-2-(2-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid
SMILESCC(C)(C)c1[nH]n(-c2ccccc2O)c(=O)c1CC(=O)O
InChIInChI=1S/C15H18N2O4/c1-15(2,3)13-9(8-12(19)20)14(21)17(16-13)10-6-4-5-7-11(10)18/h4-7,16,18H,8H2,1-3H3,(H,19,20)
InChIKeyVHTNYODKVBIKRV-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.80
Rot. Bonds3

About 2-[5-tert-butyl-2-(2-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid

2-[5-tert-butyl-2-(2-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid (PubChem CID 117123721) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[5-tert-butyl-2-(2-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-tert-butyl-2-(2-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid
PubChem CID117123721
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name2-[5-tert-butyl-2-(2-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid
SMILESCC(C)(C)c1[nH]n(-c2ccccc2O)c(=O)c1CC(=O)O
InChIInChI=1S/C15H18N2O4/c1-15(2,3)13-9(8-12(19)20)14(21)17(16-13)10-6-4-5-7-11(10)18/h4-7,16,18H,8H2,1-3H3,(H,19,20)
InChIKeyVHTNYODKVBIKRV-UHFFFAOYSA-N
XLogP1.80
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-2-(2-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[5-tert-butyl-2-(2-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid (CID 117123721) is 2-[5-tert-butyl-2-(2-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-tert-butyl-2-(2-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-tert-butyl-2-(2-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid is CC(C)(C)c1[nH]n(-c2ccccc2O)c(=O)c1CC(=O)O.
What is the InChIKey of 2-[5-tert-butyl-2-(2-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid?
The InChIKey is VHTNYODKVBIKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-15(2,3)13-9(8-12(19)20)14(21)17(16-13)10-6-4-5-7-11(10)18/h4-7,16,18H,8H2,1-3H3,(H,19,20).
What are the key properties of 2-[5-tert-butyl-2-(2-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid?
2-[5-tert-butyl-2-(2-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid has a molecular weight of 290.32 g/mol, XLogP of 1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-2-(2-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid is sourced from PubChem (CID 117123721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).