N-[(3-fluorophenyl)methoxy]-1-(1-methyl-3-phenyl-5-phenylsulfanylpyrazol-4-yl)methanimine

C24H20FN3OS — CID 2765610

IUPACN-[(3-fluorophenyl)methoxy]-1-(1-methyl-3-phenyl-5-phenylsulfanylpyrazol-4-yl)methanimine
SMILESCn1nc(-c2ccccc2)c(C=NOCc2cccc(F)c2)c1Sc1ccccc1
InChIInChI=1S/C24H20FN3OS/c1-28-24(30-21-13-6-3-7-14-21)22(23(27-28)19-10-4-2-5-11-19)16-26-29-17-18-9-8-12-20(25)15-18/h2-16H,17H2,1H3
InChIKeyVGEVUIKOYUPHKE-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.93
Rot. Bonds7

About N-[(3-fluorophenyl)methoxy]-1-(1-methyl-3-phenyl-5-phenylsulfanylpyrazol-4-yl)methanimine

N-[(3-fluorophenyl)methoxy]-1-(1-methyl-3-phenyl-5-phenylsulfanylpyrazol-4-yl)methanimine (PubChem CID 2765610) has the molecular formula C24H20FN3OS and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methoxy]-1-(1-methyl-3-phenyl-5-phenylsulfanylpyrazol-4-yl)methanimine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methoxy]-1-(1-methyl-3-phenyl-5-phenylsulfanylpyrazol-4-yl)methanimine
PubChem CID2765610
Molecular FormulaC24H20FN3OS
Molecular Weight417.51 g/mol
Exact Mass417.13
IUPAC NameN-[(3-fluorophenyl)methoxy]-1-(1-methyl-3-phenyl-5-phenylsulfanylpyrazol-4-yl)methanimine
SMILESCn1nc(-c2ccccc2)c(C=NOCc2cccc(F)c2)c1Sc1ccccc1
InChIInChI=1S/C24H20FN3OS/c1-28-24(30-21-13-6-3-7-14-21)22(23(27-28)19-10-4-2-5-11-19)16-26-29-17-18-9-8-12-20(25)15-18/h2-16H,17H2,1H3
InChIKeyVGEVUIKOYUPHKE-UHFFFAOYSA-N
XLogP5.93
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N-[(3-fluorophenyl)methoxy]-1-(1-methyl-3-phenyl-5-phenylsulfanylpyrazol-4-yl)methanimine?
The IUPAC name of N-[(3-fluorophenyl)methoxy]-1-(1-methyl-3-phenyl-5-phenylsulfanylpyrazol-4-yl)methanimine (CID 2765610) is N-[(3-fluorophenyl)methoxy]-1-(1-methyl-3-phenyl-5-phenylsulfanylpyrazol-4-yl)methanimine.
What is the SMILES notation for N-[(3-fluorophenyl)methoxy]-1-(1-methyl-3-phenyl-5-phenylsulfanylpyrazol-4-yl)methanimine?
The canonical SMILES for N-[(3-fluorophenyl)methoxy]-1-(1-methyl-3-phenyl-5-phenylsulfanylpyrazol-4-yl)methanimine is Cn1nc(-c2ccccc2)c(C=NOCc2cccc(F)c2)c1Sc1ccccc1.
What is the InChIKey of N-[(3-fluorophenyl)methoxy]-1-(1-methyl-3-phenyl-5-phenylsulfanylpyrazol-4-yl)methanimine?
The InChIKey is VGEVUIKOYUPHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3OS/c1-28-24(30-21-13-6-3-7-14-21)22(23(27-28)19-10-4-2-5-11-19)16-26-29-17-18-9-8-12-20(25)15-18/h2-16H,17H2,1H3.
What are the key properties of N-[(3-fluorophenyl)methoxy]-1-(1-methyl-3-phenyl-5-phenylsulfanylpyrazol-4-yl)methanimine?
N-[(3-fluorophenyl)methoxy]-1-(1-methyl-3-phenyl-5-phenylsulfanylpyrazol-4-yl)methanimine has a molecular weight of 417.51 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methoxy]-1-(1-methyl-3-phenyl-5-phenylsulfanylpyrazol-4-yl)methanimine is sourced from PubChem (CID 2765610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).