1-(4-chlorophenyl)-3-(2,2-diethoxyethoxy)pyrazole;2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyacetaldehyde

C26H28Cl2N4O5 — CID 158010775

IUPAC1-(4-chlorophenyl)-3-(2,2-diethoxyethoxy)pyrazole;2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyacetaldehyde
SMILESCCOC(COc1ccn(-c2ccc(Cl)cc2)n1)OCC.O=CCOc1ccn(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H19ClN2O3.C11H9ClN2O2/c1-3-19-15(20-4-2)11-21-14-9-10-18(17-14)13-7-5-12(16)6-8-13;12-9-1-3-10(4-2-9)14-6-5-11(13-14)16-8-7-15/h5-10,15H,3-4,11H2,1-2H3;1-7H,8H2
InChIKeyFEVXXTWYAZSIBA-UHFFFAOYSA-N
MW547.44 g/mol
LogP5.41
Rot. Bonds12

About 1-(4-chlorophenyl)-3-(2,2-diethoxyethoxy)pyrazole;2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyacetaldehyde

1-(4-chlorophenyl)-3-(2,2-diethoxyethoxy)pyrazole;2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyacetaldehyde (PubChem CID 158010775) has the molecular formula C26H28Cl2N4O5 and a molecular weight of 547.44 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2,2-diethoxyethoxy)pyrazole;2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyacetaldehyde.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2,2-diethoxyethoxy)pyrazole;2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyacetaldehyde
PubChem CID158010775
Molecular FormulaC26H28Cl2N4O5
Molecular Weight547.44 g/mol
Exact Mass546.14
IUPAC Name1-(4-chlorophenyl)-3-(2,2-diethoxyethoxy)pyrazole;2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyacetaldehyde
SMILESCCOC(COc1ccn(-c2ccc(Cl)cc2)n1)OCC.O=CCOc1ccn(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H19ClN2O3.C11H9ClN2O2/c1-3-19-15(20-4-2)11-21-14-9-10-18(17-14)13-7-5-12(16)6-8-13;12-9-1-3-10(4-2-9)14-6-5-11(13-14)16-8-7-15/h5-10,15H,3-4,11H2,1-2H3;1-7H,8H2
InChIKeyFEVXXTWYAZSIBA-UHFFFAOYSA-N
XLogP5.41
TPSA89.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.44
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(2,2-diethoxyethoxy)pyrazole;2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyacetaldehyde?
The IUPAC name of 1-(4-chlorophenyl)-3-(2,2-diethoxyethoxy)pyrazole;2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyacetaldehyde (CID 158010775) is 1-(4-chlorophenyl)-3-(2,2-diethoxyethoxy)pyrazole;2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyacetaldehyde.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2,2-diethoxyethoxy)pyrazole;2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyacetaldehyde?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2,2-diethoxyethoxy)pyrazole;2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyacetaldehyde is CCOC(COc1ccn(-c2ccc(Cl)cc2)n1)OCC.O=CCOc1ccn(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2,2-diethoxyethoxy)pyrazole;2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyacetaldehyde?
The InChIKey is FEVXXTWYAZSIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3.C11H9ClN2O2/c1-3-19-15(20-4-2)11-21-14-9-10-18(17-14)13-7-5-12(16)6-8-13;12-9-1-3-10(4-2-9)14-6-5-11(13-14)16-8-7-15/h5-10,15H,3-4,11H2,1-2H3;1-7H,8H2.
What are the key properties of 1-(4-chlorophenyl)-3-(2,2-diethoxyethoxy)pyrazole;2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyacetaldehyde?
1-(4-chlorophenyl)-3-(2,2-diethoxyethoxy)pyrazole;2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyacetaldehyde has a molecular weight of 547.44 g/mol, XLogP of 5.41, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2,2-diethoxyethoxy)pyrazole;2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyacetaldehyde is sourced from PubChem (CID 158010775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).