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

C26H24ClN3O3 — CID 66488276

IUPAC4-[2-[5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
SMILESCN(C)c1ccc(C2CC(c3ccc(Cl)cc3)=NN2C(=O)COc2ccc(C=O)cc2)cc1
InChIInChI=1S/C26H24ClN3O3/c1-29(2)22-11-7-20(8-12-22)25-15-24(19-5-9-21(27)10-6-19)28-30(25)26(32)17-33-23-13-3-18(16-31)4-14-23/h3-14,16,25H,15,17H2,1-2H3
InChIKeyWBSBSBJMBJGTHI-UHFFFAOYSA-N
MW461.95 g/mol
LogP4.98
Rot. Bonds7

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

4-[2-[5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde (PubChem CID 66488276) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is 4-[2-[5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde.

Molecular Properties

Compound Name4-[2-[5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
PubChem CID66488276
Molecular FormulaC26H24ClN3O3
Molecular Weight461.95 g/mol
Exact Mass461.15
IUPAC Name4-[2-[5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
SMILESCN(C)c1ccc(C2CC(c3ccc(Cl)cc3)=NN2C(=O)COc2ccc(C=O)cc2)cc1
InChIInChI=1S/C26H24ClN3O3/c1-29(2)22-11-7-20(8-12-22)25-15-24(19-5-9-21(27)10-6-19)28-30(25)26(32)17-33-23-13-3-18(16-31)4-14-23/h3-14,16,25H,15,17H2,1-2H3
InChIKeyWBSBSBJMBJGTHI-UHFFFAOYSA-N
XLogP4.98
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[2-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
CID 66488221
4-[2-[5-(3-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
CID 66488987
3-[2-[5-(4-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
CID 66489048
3-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
CID 66488997
4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
CID 66488250
5-bromo-2-[2-[5-(3-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
CID 66488476
1-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 25147362
2-(3,4-difluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 18284938
[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] acetate
CID 163544555
1-[(3R)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone
CID 93226641
3-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 66488295
1-[2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea
CID 93132514

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde?
The IUPAC name of 4-[2-[5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde (CID 66488276) is 4-[2-[5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde.
What is the SMILES notation for 4-[2-[5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde?
The canonical SMILES for 4-[2-[5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde is CN(C)c1ccc(C2CC(c3ccc(Cl)cc3)=NN2C(=O)COc2ccc(C=O)cc2)cc1.
What is the InChIKey of 4-[2-[5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde?
The InChIKey is WBSBSBJMBJGTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-29(2)22-11-7-20(8-12-22)25-15-24(19-5-9-21(27)10-6-19)28-30(25)26(32)17-33-23-13-3-18(16-31)4-14-23/h3-14,16,25H,15,17H2,1-2H3.
What are the key properties of 4-[2-[5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde?
4-[2-[5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde has a molecular weight of 461.95 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde is sourced from PubChem (CID 66488276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).