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

C25H21ClN2O4 — CID 66488997

IUPAC3-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
SMILESCOc1cccc(C2=NN(C(=O)COc3cccc(C=O)c3)C(c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C25H21ClN2O4/c1-31-21-6-3-5-19(13-21)23-14-24(18-8-10-20(26)11-9-18)28(27-23)25(30)16-32-22-7-2-4-17(12-22)15-29/h2-13,15,24H,14,16H2,1H3
InChIKeyAXYLOZGUBNTGKJ-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.92
Rot. Bonds7

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

3-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde (PubChem CID 66488997) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is 3-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde.

Molecular Properties

Compound Name3-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
PubChem CID66488997
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name3-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
SMILESCOc1cccc(C2=NN(C(=O)COc3cccc(C=O)c3)C(c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C25H21ClN2O4/c1-31-21-6-3-5-19(13-21)23-14-24(18-8-10-20(26)11-9-18)28(27-23)25(30)16-32-22-7-2-4-17(12-22)15-29/h2-13,15,24H,14,16H2,1H3
InChIKeyAXYLOZGUBNTGKJ-UHFFFAOYSA-N
XLogP4.92
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[5-(4-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
CID 66489048
5-bromo-2-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
CID 66488070
2-chloro-1-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66488976
3-methoxy-4-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
CID 66488231
3-[2-[5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
CID 66488200
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
1-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46029875
2-(3,4-difluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 18284938
1-[2-[(3S)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 93227647
2-(3-fluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 4520513
N-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 93133547

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde?
The IUPAC name of 3-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde (CID 66488997) is 3-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde.
What is the SMILES notation for 3-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde?
The canonical SMILES for 3-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde is COc1cccc(C2=NN(C(=O)COc3cccc(C=O)c3)C(c3ccc(Cl)cc3)C2)c1.
What is the InChIKey of 3-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde?
The InChIKey is AXYLOZGUBNTGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-31-21-6-3-5-19(13-21)23-14-24(18-8-10-20(26)11-9-18)28(27-23)25(30)16-32-22-7-2-4-17(12-22)15-29/h2-13,15,24H,14,16H2,1H3.
What are the key properties of 3-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde?
3-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde has a molecular weight of 448.91 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde is sourced from PubChem (CID 66488997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).