1-(2,6-dichlorophenyl)-5-[[4-[(E)-2-methoxyethenyl]-3-methylphenoxy]methyl]-4-propan-2-ylpyrazole

C23H24Cl2N2O2 — CID 67527964

IUPAC1-(2,6-dichlorophenyl)-5-[[4-[(E)-2-methoxyethenyl]-3-methylphenoxy]methyl]-4-propan-2-ylpyrazole
SMILESCO/C=C/c1ccc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)cc1C
InChIInChI=1S/C23H24Cl2N2O2/c1-15(2)19-13-26-27(23-20(24)6-5-7-21(23)25)22(19)14-29-18-9-8-17(10-11-28-4)16(3)12-18/h5-13,15H,14H2,1-4H3/b11-10+
InChIKeyZIHMINYLYNYIIZ-ZHACJKMWSA-N
MW431.36 g/mol
LogP6.81
Rot. Bonds7

About 1-(2,6-dichlorophenyl)-5-[[4-[(E)-2-methoxyethenyl]-3-methylphenoxy]methyl]-4-propan-2-ylpyrazole

1-(2,6-dichlorophenyl)-5-[[4-[(E)-2-methoxyethenyl]-3-methylphenoxy]methyl]-4-propan-2-ylpyrazole (PubChem CID 67527964) has the molecular formula C23H24Cl2N2O2 and a molecular weight of 431.36 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-5-[[4-[(E)-2-methoxyethenyl]-3-methylphenoxy]methyl]-4-propan-2-ylpyrazole.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-5-[[4-[(E)-2-methoxyethenyl]-3-methylphenoxy]methyl]-4-propan-2-ylpyrazole
PubChem CID67527964
Molecular FormulaC23H24Cl2N2O2
Molecular Weight431.36 g/mol
Exact Mass430.12
IUPAC Name1-(2,6-dichlorophenyl)-5-[[4-[(E)-2-methoxyethenyl]-3-methylphenoxy]methyl]-4-propan-2-ylpyrazole
SMILESCO/C=C/c1ccc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)cc1C
InChIInChI=1S/C23H24Cl2N2O2/c1-15(2)19-13-26-27(23-20(24)6-5-7-21(23)25)22(19)14-29-18-9-8-17(10-11-28-4)16(3)12-18/h5-13,15H,14H2,1-4H3/b11-10+
InChIKeyZIHMINYLYNYIIZ-ZHACJKMWSA-N
XLogP6.81
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.36
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-5-[[4-[(E)-2-methoxyethenyl]-3-methylphenoxy]methyl]-4-propan-2-ylpyrazole?
The IUPAC name of 1-(2,6-dichlorophenyl)-5-[[4-[(E)-2-methoxyethenyl]-3-methylphenoxy]methyl]-4-propan-2-ylpyrazole (CID 67527964) is 1-(2,6-dichlorophenyl)-5-[[4-[(E)-2-methoxyethenyl]-3-methylphenoxy]methyl]-4-propan-2-ylpyrazole.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-5-[[4-[(E)-2-methoxyethenyl]-3-methylphenoxy]methyl]-4-propan-2-ylpyrazole?
The canonical SMILES for 1-(2,6-dichlorophenyl)-5-[[4-[(E)-2-methoxyethenyl]-3-methylphenoxy]methyl]-4-propan-2-ylpyrazole is CO/C=C/c1ccc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)cc1C.
What is the InChIKey of 1-(2,6-dichlorophenyl)-5-[[4-[(E)-2-methoxyethenyl]-3-methylphenoxy]methyl]-4-propan-2-ylpyrazole?
The InChIKey is ZIHMINYLYNYIIZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H24Cl2N2O2/c1-15(2)19-13-26-27(23-20(24)6-5-7-21(23)25)22(19)14-29-18-9-8-17(10-11-28-4)16(3)12-18/h5-13,15H,14H2,1-4H3/b11-10+.
What are the key properties of 1-(2,6-dichlorophenyl)-5-[[4-[(E)-2-methoxyethenyl]-3-methylphenoxy]methyl]-4-propan-2-ylpyrazole?
1-(2,6-dichlorophenyl)-5-[[4-[(E)-2-methoxyethenyl]-3-methylphenoxy]methyl]-4-propan-2-ylpyrazole has a molecular weight of 431.36 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-5-[[4-[(E)-2-methoxyethenyl]-3-methylphenoxy]methyl]-4-propan-2-ylpyrazole is sourced from PubChem (CID 67527964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).