4-[[3-[1-(3-hydroxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-2-methylphenyl]methoxy]benzaldehyde

C25H30N2O3 — CID 59544261

IUPAC4-[[3-[1-(3-hydroxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-2-methylphenyl]methoxy]benzaldehyde
SMILESCc1nn(CCC(C)(C)O)c(C)c1-c1cccc(COc2ccc(C=O)cc2)c1C
InChIInChI=1S/C25H30N2O3/c1-17-21(16-30-22-11-9-20(15-28)10-12-22)7-6-8-23(17)24-18(2)26-27(19(24)3)14-13-25(4,5)29/h6-12,15,29H,13-14,16H2,1-5H3
InChIKeyIUPCLBJSZNENPI-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.03
Rot. Bonds8

About 4-[[3-[1-(3-hydroxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-2-methylphenyl]methoxy]benzaldehyde

4-[[3-[1-(3-hydroxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-2-methylphenyl]methoxy]benzaldehyde (PubChem CID 59544261) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-[[3-[1-(3-hydroxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-2-methylphenyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name4-[[3-[1-(3-hydroxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-2-methylphenyl]methoxy]benzaldehyde
PubChem CID59544261
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name4-[[3-[1-(3-hydroxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-2-methylphenyl]methoxy]benzaldehyde
SMILESCc1nn(CCC(C)(C)O)c(C)c1-c1cccc(COc2ccc(C=O)cc2)c1C
InChIInChI=1S/C25H30N2O3/c1-17-21(16-30-22-11-9-20(15-28)10-12-22)7-6-8-23(17)24-18(2)26-27(19(24)3)14-13-25(4,5)29/h6-12,15,29H,13-14,16H2,1-5H3
InChIKeyIUPCLBJSZNENPI-UHFFFAOYSA-N
XLogP5.03
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[3-[1-(3-hydroxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-2-methylphenyl]methoxy]benzaldehyde 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 4-[[3-[1-(3-hydroxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-2-methylphenyl]methoxy]benzaldehyde?
The IUPAC name of 4-[[3-[1-(3-hydroxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-2-methylphenyl]methoxy]benzaldehyde (CID 59544261) is 4-[[3-[1-(3-hydroxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-2-methylphenyl]methoxy]benzaldehyde.
What is the SMILES notation for 4-[[3-[1-(3-hydroxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-2-methylphenyl]methoxy]benzaldehyde?
The canonical SMILES for 4-[[3-[1-(3-hydroxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-2-methylphenyl]methoxy]benzaldehyde is Cc1nn(CCC(C)(C)O)c(C)c1-c1cccc(COc2ccc(C=O)cc2)c1C.
What is the InChIKey of 4-[[3-[1-(3-hydroxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-2-methylphenyl]methoxy]benzaldehyde?
The InChIKey is IUPCLBJSZNENPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-17-21(16-30-22-11-9-20(15-28)10-12-22)7-6-8-23(17)24-18(2)26-27(19(24)3)14-13-25(4,5)29/h6-12,15,29H,13-14,16H2,1-5H3.
What are the key properties of 4-[[3-[1-(3-hydroxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-2-methylphenyl]methoxy]benzaldehyde?
4-[[3-[1-(3-hydroxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-2-methylphenyl]methoxy]benzaldehyde has a molecular weight of 406.53 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-(3-hydroxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-2-methylphenyl]methoxy]benzaldehyde is sourced from PubChem (CID 59544261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).