1-[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-(2-phenoxypropoxy)methanimine

C21H22FN3O3 — CID 88631662

IUPAC1-[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-(2-phenoxypropoxy)methanimine
SMILESCc1nn(C)c(Oc2ccc(F)cc2)c1C=NOCC(C)Oc1ccccc1
InChIInChI=1S/C21H22FN3O3/c1-15(27-18-7-5-4-6-8-18)14-26-23-13-20-16(2)24-25(3)21(20)28-19-11-9-17(22)10-12-19/h4-13,15H,14H2,1-3H3
InChIKeyOTVHQGAOZXOWAD-UHFFFAOYSA-N
MW383.42 g/mol
LogP4.48
Rot. Bonds8

About 1-[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-(2-phenoxypropoxy)methanimine

1-[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-(2-phenoxypropoxy)methanimine (PubChem CID 88631662) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 1-[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-(2-phenoxypropoxy)methanimine.

Molecular Properties

Compound Name1-[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-(2-phenoxypropoxy)methanimine
PubChem CID88631662
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name1-[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-(2-phenoxypropoxy)methanimine
SMILESCc1nn(C)c(Oc2ccc(F)cc2)c1C=NOCC(C)Oc1ccccc1
InChIInChI=1S/C21H22FN3O3/c1-15(27-18-7-5-4-6-8-18)14-26-23-13-20-16(2)24-25(3)21(20)28-19-11-9-17(22)10-12-19/h4-13,15H,14H2,1-3H3
InChIKeyOTVHQGAOZXOWAD-UHFFFAOYSA-N
XLogP4.48
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-(2-phenoxypropoxy)methanimine?
The IUPAC name of 1-[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-(2-phenoxypropoxy)methanimine (CID 88631662) is 1-[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-(2-phenoxypropoxy)methanimine.
What is the SMILES notation for 1-[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-(2-phenoxypropoxy)methanimine?
The canonical SMILES for 1-[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-(2-phenoxypropoxy)methanimine is Cc1nn(C)c(Oc2ccc(F)cc2)c1C=NOCC(C)Oc1ccccc1.
What is the InChIKey of 1-[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-(2-phenoxypropoxy)methanimine?
The InChIKey is OTVHQGAOZXOWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-15(27-18-7-5-4-6-8-18)14-26-23-13-20-16(2)24-25(3)21(20)28-19-11-9-17(22)10-12-19/h4-13,15H,14H2,1-3H3.
What are the key properties of 1-[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-(2-phenoxypropoxy)methanimine?
1-[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-(2-phenoxypropoxy)methanimine has a molecular weight of 383.42 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-(2-phenoxypropoxy)methanimine is sourced from PubChem (CID 88631662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).