3-hydroxy-2-[4-(hydroxymethyl)phenyl]-5-oxo-1H-pyrazole-4-carbaldehyde

C11H10N2O4 — CID 136613505

IUPAC3-hydroxy-2-[4-(hydroxymethyl)phenyl]-5-oxo-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1c(O)n(-c2ccc(CO)cc2)[nH]c1=O
InChIInChI=1S/C11H10N2O4/c14-5-7-1-3-8(4-2-7)13-11(17)9(6-15)10(16)12-13/h1-4,6,14,17H,5H2,(H,12,16)
InChIKeyLEKINSDATGOJAU-UHFFFAOYSA-N
MW234.21 g/mol
LogP0.18
Rot. Bonds3

About 3-hydroxy-2-[4-(hydroxymethyl)phenyl]-5-oxo-1H-pyrazole-4-carbaldehyde

3-hydroxy-2-[4-(hydroxymethyl)phenyl]-5-oxo-1H-pyrazole-4-carbaldehyde (PubChem CID 136613505) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 3-hydroxy-2-[4-(hydroxymethyl)phenyl]-5-oxo-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-hydroxy-2-[4-(hydroxymethyl)phenyl]-5-oxo-1H-pyrazole-4-carbaldehyde
PubChem CID136613505
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name3-hydroxy-2-[4-(hydroxymethyl)phenyl]-5-oxo-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1c(O)n(-c2ccc(CO)cc2)[nH]c1=O
InChIInChI=1S/C11H10N2O4/c14-5-7-1-3-8(4-2-7)13-11(17)9(6-15)10(16)12-13/h1-4,6,14,17H,5H2,(H,12,16)
InChIKeyLEKINSDATGOJAU-UHFFFAOYSA-N
XLogP0.18
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[4-(hydroxymethyl)phenyl]-5-oxo-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 3-hydroxy-2-[4-(hydroxymethyl)phenyl]-5-oxo-1H-pyrazole-4-carbaldehyde (CID 136613505) is 3-hydroxy-2-[4-(hydroxymethyl)phenyl]-5-oxo-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-hydroxy-2-[4-(hydroxymethyl)phenyl]-5-oxo-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 3-hydroxy-2-[4-(hydroxymethyl)phenyl]-5-oxo-1H-pyrazole-4-carbaldehyde is O=Cc1c(O)n(-c2ccc(CO)cc2)[nH]c1=O.
What is the InChIKey of 3-hydroxy-2-[4-(hydroxymethyl)phenyl]-5-oxo-1H-pyrazole-4-carbaldehyde?
The InChIKey is LEKINSDATGOJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c14-5-7-1-3-8(4-2-7)13-11(17)9(6-15)10(16)12-13/h1-4,6,14,17H,5H2,(H,12,16).
What are the key properties of 3-hydroxy-2-[4-(hydroxymethyl)phenyl]-5-oxo-1H-pyrazole-4-carbaldehyde?
3-hydroxy-2-[4-(hydroxymethyl)phenyl]-5-oxo-1H-pyrazole-4-carbaldehyde has a molecular weight of 234.21 g/mol, XLogP of 0.18, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[4-(hydroxymethyl)phenyl]-5-oxo-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 136613505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).