2-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-5-(2-iodopropan-2-yl)pyrazine

C22H17ClFIN4S — CID 70251875

IUPAC2-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-5-(2-iodopropan-2-yl)pyrazine
SMILESCC(C)(I)c1cnc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(Cl)cc2)cn1
InChIInChI=1S/C22H17ClFIN4S/c1-22(2,25)20-12-26-18(11-27-20)21-19(30-17-9-3-14(23)4-10-17)13-29(28-21)16-7-5-15(24)6-8-16/h3-13H,1-2H3
InChIKeyNPFDVVMZEYOVLE-UHFFFAOYSA-N
MW550.83 g/mol
LogP6.94
Rot. Bonds5

About 2-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-5-(2-iodopropan-2-yl)pyrazine

2-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-5-(2-iodopropan-2-yl)pyrazine (PubChem CID 70251875) has the molecular formula C22H17ClFIN4S and a molecular weight of 550.83 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-5-(2-iodopropan-2-yl)pyrazine.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-5-(2-iodopropan-2-yl)pyrazine
PubChem CID70251875
Molecular FormulaC22H17ClFIN4S
Molecular Weight550.83 g/mol
Exact Mass549.99
IUPAC Name2-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-5-(2-iodopropan-2-yl)pyrazine
SMILESCC(C)(I)c1cnc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(Cl)cc2)cn1
InChIInChI=1S/C22H17ClFIN4S/c1-22(2,25)20-12-26-18(11-27-20)21-19(30-17-9-3-14(23)4-10-17)13-29(28-21)16-7-5-15(24)6-8-16/h3-13H,1-2H3
InChIKeyNPFDVVMZEYOVLE-UHFFFAOYSA-N
XLogP6.94
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.83
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-5-(2-iodopropan-2-yl)pyrazine?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-5-(2-iodopropan-2-yl)pyrazine (CID 70251875) is 2-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-5-(2-iodopropan-2-yl)pyrazine.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-5-(2-iodopropan-2-yl)pyrazine?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-5-(2-iodopropan-2-yl)pyrazine is CC(C)(I)c1cnc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(Cl)cc2)cn1.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-5-(2-iodopropan-2-yl)pyrazine?
The InChIKey is NPFDVVMZEYOVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFIN4S/c1-22(2,25)20-12-26-18(11-27-20)21-19(30-17-9-3-14(23)4-10-17)13-29(28-21)16-7-5-15(24)6-8-16/h3-13H,1-2H3.
What are the key properties of 2-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-5-(2-iodopropan-2-yl)pyrazine?
2-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-5-(2-iodopropan-2-yl)pyrazine has a molecular weight of 550.83 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-5-(2-iodopropan-2-yl)pyrazine is sourced from PubChem (CID 70251875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).