4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]-2-phenyl-3H-pyrazole

C23H28N2O2 — CID 141104315

IUPAC4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]-2-phenyl-3H-pyrazole
SMILESCCCOc1ccc(C=C2C=NN(c3ccccc3)C2)c(OCCC)c1C
InChIInChI=1S/C23H28N2O2/c1-4-13-26-22-12-11-20(23(18(22)3)27-14-5-2)15-19-16-24-25(17-19)21-9-7-6-8-10-21/h6-12,15-16H,4-5,13-14,17H2,1-3H3
InChIKeyVQBNDWBLMODVRD-UHFFFAOYSA-N
MW364.49 g/mol
LogP5.46
Rot. Bonds8

About 4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]-2-phenyl-3H-pyrazole

4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]-2-phenyl-3H-pyrazole (PubChem CID 141104315) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]-2-phenyl-3H-pyrazole.

Molecular Properties

Compound Name4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]-2-phenyl-3H-pyrazole
PubChem CID141104315
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]-2-phenyl-3H-pyrazole
SMILESCCCOc1ccc(C=C2C=NN(c3ccccc3)C2)c(OCCC)c1C
InChIInChI=1S/C23H28N2O2/c1-4-13-26-22-12-11-20(23(18(22)3)27-14-5-2)15-19-16-24-25(17-19)21-9-7-6-8-10-21/h6-12,15-16H,4-5,13-14,17H2,1-3H3
InChIKeyVQBNDWBLMODVRD-UHFFFAOYSA-N
XLogP5.46
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]-2-phenyl-3H-pyrazole?
The IUPAC name of 4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]-2-phenyl-3H-pyrazole (CID 141104315) is 4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]-2-phenyl-3H-pyrazole.
What is the SMILES notation for 4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]-2-phenyl-3H-pyrazole?
The canonical SMILES for 4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]-2-phenyl-3H-pyrazole is CCCOc1ccc(C=C2C=NN(c3ccccc3)C2)c(OCCC)c1C.
What is the InChIKey of 4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]-2-phenyl-3H-pyrazole?
The InChIKey is VQBNDWBLMODVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-4-13-26-22-12-11-20(23(18(22)3)27-14-5-2)15-19-16-24-25(17-19)21-9-7-6-8-10-21/h6-12,15-16H,4-5,13-14,17H2,1-3H3.
What are the key properties of 4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]-2-phenyl-3H-pyrazole?
4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]-2-phenyl-3H-pyrazole has a molecular weight of 364.49 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]-2-phenyl-3H-pyrazole is sourced from PubChem (CID 141104315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).