ethyl 5-[(2-formylphenoxy)methyl]-1,3-diphenylpyrazole-4-carboxylate

C26H22N2O4 — CID 122186180

IUPACethyl 5-[(2-formylphenoxy)methyl]-1,3-diphenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1COc1ccccc1C=O
InChIInChI=1S/C26H22N2O4/c1-2-31-26(30)24-22(18-32-23-16-10-9-13-20(23)17-29)28(21-14-7-4-8-15-21)27-25(24)19-11-5-3-6-12-19/h3-17H,2,18H2,1H3
InChIKeyDVWAZVHFKDBHPU-UHFFFAOYSA-N
MW426.47 g/mol
LogP5.11
Rot. Bonds8

About ethyl 5-[(2-formylphenoxy)methyl]-1,3-diphenylpyrazole-4-carboxylate

ethyl 5-[(2-formylphenoxy)methyl]-1,3-diphenylpyrazole-4-carboxylate (PubChem CID 122186180) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is ethyl 5-[(2-formylphenoxy)methyl]-1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-formylphenoxy)methyl]-1,3-diphenylpyrazole-4-carboxylate
PubChem CID122186180
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Nameethyl 5-[(2-formylphenoxy)methyl]-1,3-diphenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1COc1ccccc1C=O
InChIInChI=1S/C26H22N2O4/c1-2-31-26(30)24-22(18-32-23-16-10-9-13-20(23)17-29)28(21-14-7-4-8-15-21)27-25(24)19-11-5-3-6-12-19/h3-17H,2,18H2,1H3
InChIKeyDVWAZVHFKDBHPU-UHFFFAOYSA-N
XLogP5.11
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.11
H-Bond Donors ≤ 50
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 ethyl 5-[(2-formylphenoxy)methyl]-1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2-formylphenoxy)methyl]-1,3-diphenylpyrazole-4-carboxylate (CID 122186180) is ethyl 5-[(2-formylphenoxy)methyl]-1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2-formylphenoxy)methyl]-1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2-formylphenoxy)methyl]-1,3-diphenylpyrazole-4-carboxylate is CCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1COc1ccccc1C=O.
What is the InChIKey of ethyl 5-[(2-formylphenoxy)methyl]-1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is DVWAZVHFKDBHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-2-31-26(30)24-22(18-32-23-16-10-9-13-20(23)17-29)28(21-14-7-4-8-15-21)27-25(24)19-11-5-3-6-12-19/h3-17H,2,18H2,1H3.
What are the key properties of ethyl 5-[(2-formylphenoxy)methyl]-1,3-diphenylpyrazole-4-carboxylate?
ethyl 5-[(2-formylphenoxy)methyl]-1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 426.47 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-formylphenoxy)methyl]-1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 122186180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).