4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde

C26H24N2O5 — CID 66488250

IUPAC4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COc2ccc(C=O)cc2)cc1OC
InChIInChI=1S/C26H24N2O5/c1-31-24-13-10-20(14-25(24)32-2)23-15-22(19-6-4-3-5-7-19)27-28(23)26(30)17-33-21-11-8-18(16-29)9-12-21/h3-14,16,23H,15,17H2,1-2H3
InChIKeyHCKJTNOGAVKEMD-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.27
Rot. Bonds8

About 4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde

4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde (PubChem CID 66488250) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde.

Molecular Properties

Compound Name4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
PubChem CID66488250
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COc2ccc(C=O)cc2)cc1OC
InChIInChI=1S/C26H24N2O5/c1-31-24-13-10-20(14-25(24)32-2)23-15-22(19-6-4-3-5-7-19)27-28(23)26(30)17-33-21-11-8-18(16-29)9-12-21/h3-14,16,23H,15,17H2,1-2H3
InChIKeyHCKJTNOGAVKEMD-UHFFFAOYSA-N
XLogP4.27
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 66488358
3-methoxy-4-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
CID 66488231
4-[2-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
CID 66488221
[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 41132580
2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66488625
2-(3,4-difluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 18284938
2-(3-fluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 4520513
4-[2-[5-(3-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
CID 66488987
2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 41131402
4-[2-[5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
CID 66488276
2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 24534240
2-(2-acetyl-4-fluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 112774669

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde?
The IUPAC name of 4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde (CID 66488250) is 4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde.
What is the SMILES notation for 4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde?
The canonical SMILES for 4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COc2ccc(C=O)cc2)cc1OC.
What is the InChIKey of 4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde?
The InChIKey is HCKJTNOGAVKEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-31-24-13-10-20(14-25(24)32-2)23-15-22(19-6-4-3-5-7-19)27-28(23)26(30)17-33-21-11-8-18(16-29)9-12-21/h3-14,16,23H,15,17H2,1-2H3.
What are the key properties of 4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde?
4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde has a molecular weight of 444.49 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde is sourced from PubChem (CID 66488250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).