3-hydroxy-4-(2-hydroxyethyl)-2-(3-methylphenyl)-1H-pyrazol-5-one

C12H14N2O3 — CID 117123118

IUPAC3-hydroxy-4-(2-hydroxyethyl)-2-(3-methylphenyl)-1H-pyrazol-5-one
SMILESCc1cccc(-n2[nH]c(=O)c(CCO)c2O)c1
InChIInChI=1S/C12H14N2O3/c1-8-3-2-4-9(7-8)14-12(17)10(5-6-15)11(16)13-14/h2-4,7,15,17H,5-6H2,1H3,(H,13,16)
InChIKeyJCDHEAADVCAFHA-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.71
Rot. Bonds3

About 3-hydroxy-4-(2-hydroxyethyl)-2-(3-methylphenyl)-1H-pyrazol-5-one

3-hydroxy-4-(2-hydroxyethyl)-2-(3-methylphenyl)-1H-pyrazol-5-one (PubChem CID 117123118) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-hydroxy-4-(2-hydroxyethyl)-2-(3-methylphenyl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-hydroxy-4-(2-hydroxyethyl)-2-(3-methylphenyl)-1H-pyrazol-5-one
PubChem CID117123118
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-hydroxy-4-(2-hydroxyethyl)-2-(3-methylphenyl)-1H-pyrazol-5-one
SMILESCc1cccc(-n2[nH]c(=O)c(CCO)c2O)c1
InChIInChI=1S/C12H14N2O3/c1-8-3-2-4-9(7-8)14-12(17)10(5-6-15)11(16)13-14/h2-4,7,15,17H,5-6H2,1H3,(H,13,16)
InChIKeyJCDHEAADVCAFHA-UHFFFAOYSA-N
XLogP0.71
TPSA78.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-4-(2-hydroxyethyl)-2-(4-methylphenyl)-1H-pyrazol-5-one
CID 117123176
3-hydroxy-4-(2-hydroxyethyl)-2-(4-hydroxyphenyl)-1H-pyrazol-5-one
CID 117123206
2-(2-chlorophenyl)-3-hydroxy-4-(2-hydroxyethyl)-1H-pyrazol-5-one
CID 117123068
3-[3-hydroxy-2-(3-methoxyphenyl)-5-oxo-1H-pyrazol-4-yl]propanoic acid
CID 117123164
5-tert-butyl-4-(hydroxymethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one
CID 117123771
4-(2-aminoethyl)-3-hydroxy-2-(4-hydroxyphenyl)-1H-pyrazol-5-one
CID 117123210
5-methyl-2-(3-methylphenyl)-4-(2-methylpropyl)-1H-pyrazol-3-one
CID 16584464
4-(3-aminopropyl)-2-(2-fluorophenyl)-3-hydroxy-1H-pyrazol-5-one
CID 117123073
5-tert-butyl-2-(3-chlorophenyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one
CID 117123829
4-(3-aminopropyl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-one
CID 117123169
5-(methylaminomethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one
CID 83887554
4-(2-hydroxyethyl)-2-phenyl-5-propan-2-yl-1H-pyrazol-3-one
CID 117123478

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(2-hydroxyethyl)-2-(3-methylphenyl)-1H-pyrazol-5-one?
The IUPAC name of 3-hydroxy-4-(2-hydroxyethyl)-2-(3-methylphenyl)-1H-pyrazol-5-one (CID 117123118) is 3-hydroxy-4-(2-hydroxyethyl)-2-(3-methylphenyl)-1H-pyrazol-5-one.
What is the SMILES notation for 3-hydroxy-4-(2-hydroxyethyl)-2-(3-methylphenyl)-1H-pyrazol-5-one?
The canonical SMILES for 3-hydroxy-4-(2-hydroxyethyl)-2-(3-methylphenyl)-1H-pyrazol-5-one is Cc1cccc(-n2[nH]c(=O)c(CCO)c2O)c1.
What is the InChIKey of 3-hydroxy-4-(2-hydroxyethyl)-2-(3-methylphenyl)-1H-pyrazol-5-one?
The InChIKey is JCDHEAADVCAFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8-3-2-4-9(7-8)14-12(17)10(5-6-15)11(16)13-14/h2-4,7,15,17H,5-6H2,1H3,(H,13,16).
What are the key properties of 3-hydroxy-4-(2-hydroxyethyl)-2-(3-methylphenyl)-1H-pyrazol-5-one?
3-hydroxy-4-(2-hydroxyethyl)-2-(3-methylphenyl)-1H-pyrazol-5-one has a molecular weight of 234.25 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(2-hydroxyethyl)-2-(3-methylphenyl)-1H-pyrazol-5-one is sourced from PubChem (CID 117123118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).