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

C14H16N2O4 — CID 117124316

IUPAC2-[2-(4-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]acetic acid
SMILESCC(C)c1[nH]n(-c2ccc(O)cc2)c(=O)c1CC(=O)O
InChIInChI=1S/C14H16N2O4/c1-8(2)13-11(7-12(18)19)14(20)16(15-13)9-3-5-10(17)6-4-9/h3-6,8,15,17H,7H2,1-2H3,(H,18,19)
InChIKeyQAHLAQBJPGYQJZ-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.62
Rot. Bonds4

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

2-[2-(4-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]acetic acid (PubChem CID 117124316) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-[2-(4-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]acetic acid
PubChem CID117124316
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-[2-(4-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]acetic acid
SMILESCC(C)c1[nH]n(-c2ccc(O)cc2)c(=O)c1CC(=O)O
InChIInChI=1S/C14H16N2O4/c1-8(2)13-11(7-12(18)19)14(20)16(15-13)9-3-5-10(17)6-4-9/h3-6,8,15,17H,7H2,1-2H3,(H,18,19)
InChIKeyQAHLAQBJPGYQJZ-UHFFFAOYSA-N
XLogP1.62
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-aminopropyl)-2-(4-hydroxyphenyl)-5-propan-2-yl-1H-pyrazol-3-one
CID 117124240
3-[2-(3-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]propanoic acid
CID 117124050
4-(2-hydroxyethyl)-2-phenyl-5-propan-2-yl-1H-pyrazol-3-one
CID 117123478
4-(hydroxymethyl)-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 117124060
2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid
CID 117124267
2-[5-tert-butyl-2-(3-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 117124011
3-[5-ethyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid
CID 117124325
2-[5-tert-butyl-2-(2-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 117123721
4-amino-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 103995461
2-(2-propan-2-yl-1H-indol-3-yl)acetic acid
CID 70573715
4-(aminomethyl)-2-(4-hydroxyphenyl)-1H-pyrazol-3-one
CID 83882340
4-(3-oxo-4-phenyldiazenyl-5-propan-2-yl-1H-pyrazol-2-yl)benzenesulfonic acid
CID 155629686

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(4-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]acetic acid (CID 117124316) is 2-[2-(4-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(4-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]acetic acid is CC(C)c1[nH]n(-c2ccc(O)cc2)c(=O)c1CC(=O)O.
What is the InChIKey of 2-[2-(4-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]acetic acid?
The InChIKey is QAHLAQBJPGYQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-8(2)13-11(7-12(18)19)14(20)16(15-13)9-3-5-10(17)6-4-9/h3-6,8,15,17H,7H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-(4-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]acetic acid?
2-[2-(4-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]acetic acid has a molecular weight of 276.29 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]acetic acid is sourced from PubChem (CID 117124316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).