5-amino-3-(4-ethylphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbaldehyde

C14H17N3O2 — CID 82360347

IUPAC5-amino-3-(4-ethylphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbaldehyde
SMILESCCc1ccc(-c2nn(CCO)c(N)c2C=O)cc1
InChIInChI=1S/C14H17N3O2/c1-2-10-3-5-11(6-4-10)13-12(9-19)14(15)17(16-13)7-8-18/h3-6,9,18H,2,7-8,15H2,1H3
InChIKeyITGNLSZYOOODMX-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.50
Rot. Bonds5

About 5-amino-3-(4-ethylphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbaldehyde

5-amino-3-(4-ethylphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbaldehyde (PubChem CID 82360347) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-amino-3-(4-ethylphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-amino-3-(4-ethylphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbaldehyde
PubChem CID82360347
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name5-amino-3-(4-ethylphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbaldehyde
SMILESCCc1ccc(-c2nn(CCO)c(N)c2C=O)cc1
InChIInChI=1S/C14H17N3O2/c1-2-10-3-5-11(6-4-10)13-12(9-19)14(15)17(16-13)7-8-18/h3-6,9,18H,2,7-8,15H2,1H3
InChIKeyITGNLSZYOOODMX-UHFFFAOYSA-N
XLogP1.50
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.50
H-Bond Donors ≤ 52
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 5-amino-3-(4-ethylphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-amino-3-(4-ethylphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbaldehyde (CID 82360347) is 5-amino-3-(4-ethylphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-amino-3-(4-ethylphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-amino-3-(4-ethylphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbaldehyde is CCc1ccc(-c2nn(CCO)c(N)c2C=O)cc1.
What is the InChIKey of 5-amino-3-(4-ethylphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbaldehyde?
The InChIKey is ITGNLSZYOOODMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-2-10-3-5-11(6-4-10)13-12(9-19)14(15)17(16-13)7-8-18/h3-6,9,18H,2,7-8,15H2,1H3.
What are the key properties of 5-amino-3-(4-ethylphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbaldehyde?
5-amino-3-(4-ethylphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbaldehyde has a molecular weight of 259.31 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-ethylphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 82360347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).