3-[1-(2-hydroxyethyl)pyrazol-4-yl]benzaldehyde

C12H12N2O2 — CID 172649272

IUPAC3-[1-(2-hydroxyethyl)pyrazol-4-yl]benzaldehyde
SMILESO=Cc1cccc(-c2cnn(CCO)c2)c1
InChIInChI=1S/C12H12N2O2/c15-5-4-14-8-12(7-13-14)11-3-1-2-10(6-11)9-16/h1-3,6-9,15H,4-5H2
InChIKeyKCOGZYWUWQZASB-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.35
Rot. Bonds4

About 3-[1-(2-hydroxyethyl)pyrazol-4-yl]benzaldehyde

3-[1-(2-hydroxyethyl)pyrazol-4-yl]benzaldehyde (PubChem CID 172649272) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-[1-(2-hydroxyethyl)pyrazol-4-yl]benzaldehyde.

Molecular Properties

Compound Name3-[1-(2-hydroxyethyl)pyrazol-4-yl]benzaldehyde
PubChem CID172649272
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3-[1-(2-hydroxyethyl)pyrazol-4-yl]benzaldehyde
SMILESO=Cc1cccc(-c2cnn(CCO)c2)c1
InChIInChI=1S/C12H12N2O2/c15-5-4-14-8-12(7-13-14)11-3-1-2-10(6-11)9-16/h1-3,6-9,15H,4-5H2
InChIKeyKCOGZYWUWQZASB-UHFFFAOYSA-N
XLogP1.35
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[1-(2-hydroxyethyl)pyrazol-4-yl]benzaldehyde?
The IUPAC name of 3-[1-(2-hydroxyethyl)pyrazol-4-yl]benzaldehyde (CID 172649272) is 3-[1-(2-hydroxyethyl)pyrazol-4-yl]benzaldehyde.
What is the SMILES notation for 3-[1-(2-hydroxyethyl)pyrazol-4-yl]benzaldehyde?
The canonical SMILES for 3-[1-(2-hydroxyethyl)pyrazol-4-yl]benzaldehyde is O=Cc1cccc(-c2cnn(CCO)c2)c1.
What is the InChIKey of 3-[1-(2-hydroxyethyl)pyrazol-4-yl]benzaldehyde?
The InChIKey is KCOGZYWUWQZASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c15-5-4-14-8-12(7-13-14)11-3-1-2-10(6-11)9-16/h1-3,6-9,15H,4-5H2.
What are the key properties of 3-[1-(2-hydroxyethyl)pyrazol-4-yl]benzaldehyde?
3-[1-(2-hydroxyethyl)pyrazol-4-yl]benzaldehyde has a molecular weight of 216.24 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-hydroxyethyl)pyrazol-4-yl]benzaldehyde is sourced from PubChem (CID 172649272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).