(5S)-3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazole-1-carbaldehyde

C13H16N2O3 — CID 793630

IUPAC(5S)-3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazole-1-carbaldehyde
SMILESCCC1=NN(C=O)[C@@](O)(c2ccc(OC)cc2)C1
InChIInChI=1S/C13H16N2O3/c1-3-11-8-13(17,15(9-16)14-11)10-4-6-12(18-2)7-5-10/h4-7,9,17H,3,8H2,1-2H3/t13-/m0/s1
InChIKeyRZYKBNDPCOZUFA-ZDUSSCGKSA-N
MW248.28 g/mol
LogP1.47
Rot. Bonds4

About (5S)-3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazole-1-carbaldehyde

(5S)-3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazole-1-carbaldehyde (PubChem CID 793630) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (5S)-3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazole-1-carbaldehyde.

Molecular Properties

Compound Name(5S)-3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazole-1-carbaldehyde
PubChem CID793630
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(5S)-3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazole-1-carbaldehyde
SMILESCCC1=NN(C=O)[C@@](O)(c2ccc(OC)cc2)C1
InChIInChI=1S/C13H16N2O3/c1-3-11-8-13(17,15(9-16)14-11)10-4-6-12(18-2)7-5-10/h4-7,9,17H,3,8H2,1-2H3/t13-/m0/s1
InChIKeyRZYKBNDPCOZUFA-ZDUSSCGKSA-N
XLogP1.47
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S)-3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazole-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazole-1-carbaldehyde?
The IUPAC name of (5S)-3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazole-1-carbaldehyde (CID 793630) is (5S)-3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazole-1-carbaldehyde.
What is the SMILES notation for (5S)-3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazole-1-carbaldehyde?
The canonical SMILES for (5S)-3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazole-1-carbaldehyde is CCC1=NN(C=O)[C@@](O)(c2ccc(OC)cc2)C1.
What is the InChIKey of (5S)-3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazole-1-carbaldehyde?
The InChIKey is RZYKBNDPCOZUFA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-11-8-13(17,15(9-16)14-11)10-4-6-12(18-2)7-5-10/h4-7,9,17H,3,8H2,1-2H3/t13-/m0/s1.
What are the key properties of (5S)-3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazole-1-carbaldehyde?
(5S)-3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazole-1-carbaldehyde has a molecular weight of 248.28 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazole-1-carbaldehyde is sourced from PubChem (CID 793630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).