N-[1-[4-[1-(4-fluorophenyl)-4-(4-iodophenyl)sulfanylpyrazol-3-yl]phenyl]ethenyl]methanimine

C24H17FIN3S — CID 70253595

IUPACN-[1-[4-[1-(4-fluorophenyl)-4-(4-iodophenyl)sulfanylpyrazol-3-yl]phenyl]ethenyl]methanimine
SMILESC=NC(=C)c1ccc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(I)cc2)cc1
InChIInChI=1S/C24H17FIN3S/c1-16(27-2)17-3-5-18(6-4-17)24-23(30-22-13-9-20(26)10-14-22)15-29(28-24)21-11-7-19(25)8-12-21/h3-15H,1-2H2
InChIKeyWFDYSOXVJBCSRI-UHFFFAOYSA-N
MW525.39 g/mol
LogP7.11
Rot. Bonds6

About N-[1-[4-[1-(4-fluorophenyl)-4-(4-iodophenyl)sulfanylpyrazol-3-yl]phenyl]ethenyl]methanimine

N-[1-[4-[1-(4-fluorophenyl)-4-(4-iodophenyl)sulfanylpyrazol-3-yl]phenyl]ethenyl]methanimine (PubChem CID 70253595) has the molecular formula C24H17FIN3S and a molecular weight of 525.39 g/mol. Its IUPAC name is N-[1-[4-[1-(4-fluorophenyl)-4-(4-iodophenyl)sulfanylpyrazol-3-yl]phenyl]ethenyl]methanimine.

Molecular Properties

Compound NameN-[1-[4-[1-(4-fluorophenyl)-4-(4-iodophenyl)sulfanylpyrazol-3-yl]phenyl]ethenyl]methanimine
PubChem CID70253595
Molecular FormulaC24H17FIN3S
Molecular Weight525.39 g/mol
Exact Mass525.02
IUPAC NameN-[1-[4-[1-(4-fluorophenyl)-4-(4-iodophenyl)sulfanylpyrazol-3-yl]phenyl]ethenyl]methanimine
SMILESC=NC(=C)c1ccc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(I)cc2)cc1
InChIInChI=1S/C24H17FIN3S/c1-16(27-2)17-3-5-18(6-4-17)24-23(30-22-13-9-20(26)10-14-22)15-29(28-24)21-11-7-19(25)8-12-21/h3-15H,1-2H2
InChIKeyWFDYSOXVJBCSRI-UHFFFAOYSA-N
XLogP7.11
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.39
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-(4-fluorophenyl)-4-(4-iodophenyl)sulfanylpyrazol-3-yl]phenyl]ethenyl]methanimine?
The IUPAC name of N-[1-[4-[1-(4-fluorophenyl)-4-(4-iodophenyl)sulfanylpyrazol-3-yl]phenyl]ethenyl]methanimine (CID 70253595) is N-[1-[4-[1-(4-fluorophenyl)-4-(4-iodophenyl)sulfanylpyrazol-3-yl]phenyl]ethenyl]methanimine.
What is the SMILES notation for N-[1-[4-[1-(4-fluorophenyl)-4-(4-iodophenyl)sulfanylpyrazol-3-yl]phenyl]ethenyl]methanimine?
The canonical SMILES for N-[1-[4-[1-(4-fluorophenyl)-4-(4-iodophenyl)sulfanylpyrazol-3-yl]phenyl]ethenyl]methanimine is C=NC(=C)c1ccc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(I)cc2)cc1.
What is the InChIKey of N-[1-[4-[1-(4-fluorophenyl)-4-(4-iodophenyl)sulfanylpyrazol-3-yl]phenyl]ethenyl]methanimine?
The InChIKey is WFDYSOXVJBCSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FIN3S/c1-16(27-2)17-3-5-18(6-4-17)24-23(30-22-13-9-20(26)10-14-22)15-29(28-24)21-11-7-19(25)8-12-21/h3-15H,1-2H2.
What are the key properties of N-[1-[4-[1-(4-fluorophenyl)-4-(4-iodophenyl)sulfanylpyrazol-3-yl]phenyl]ethenyl]methanimine?
N-[1-[4-[1-(4-fluorophenyl)-4-(4-iodophenyl)sulfanylpyrazol-3-yl]phenyl]ethenyl]methanimine has a molecular weight of 525.39 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[1-(4-fluorophenyl)-4-(4-iodophenyl)sulfanylpyrazol-3-yl]phenyl]ethenyl]methanimine is sourced from PubChem (CID 70253595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).