5-[4-(4-hydroxyphenoxy)phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde

C18H16N2O4 — CID 59815952

IUPAC5-[4-(4-hydroxyphenoxy)phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C)c(Oc2ccc(Oc3ccc(O)cc3)cc2)c1C=O
InChIInChI=1S/C18H16N2O4/c1-12-17(11-21)18(20(2)19-12)24-16-9-7-15(8-10-16)23-14-5-3-13(22)4-6-14/h3-11,22H,1-2H3
InChIKeyYEFFSLQHHRUDIG-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.83
Rot. Bonds5

About 5-[4-(4-hydroxyphenoxy)phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde

5-[4-(4-hydroxyphenoxy)phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde (PubChem CID 59815952) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 5-[4-(4-hydroxyphenoxy)phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[4-(4-hydroxyphenoxy)phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde
PubChem CID59815952
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name5-[4-(4-hydroxyphenoxy)phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C)c(Oc2ccc(Oc3ccc(O)cc3)cc2)c1C=O
InChIInChI=1S/C18H16N2O4/c1-12-17(11-21)18(20(2)19-12)24-16-9-7-15(8-10-16)23-14-5-3-13(22)4-6-14/h3-11,22H,1-2H3
InChIKeyYEFFSLQHHRUDIG-UHFFFAOYSA-N
XLogP3.83
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-hydroxyphenoxy)phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 5-[4-(4-hydroxyphenoxy)phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde (CID 59815952) is 5-[4-(4-hydroxyphenoxy)phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[4-(4-hydroxyphenoxy)phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-[4-(4-hydroxyphenoxy)phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde is Cc1nn(C)c(Oc2ccc(Oc3ccc(O)cc3)cc2)c1C=O.
What is the InChIKey of 5-[4-(4-hydroxyphenoxy)phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde?
The InChIKey is YEFFSLQHHRUDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-12-17(11-21)18(20(2)19-12)24-16-9-7-15(8-10-16)23-14-5-3-13(22)4-6-14/h3-11,22H,1-2H3.
What are the key properties of 5-[4-(4-hydroxyphenoxy)phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde?
5-[4-(4-hydroxyphenoxy)phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde has a molecular weight of 324.34 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-hydroxyphenoxy)phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 59815952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).