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

C20H14ClFN4S — CID 58302344

IUPAC2-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-5-methylpyrazine
SMILESCc1cnc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(Cl)cc2)cn1
InChIInChI=1S/C20H14ClFN4S/c1-13-10-24-18(11-23-13)20-19(27-17-8-2-14(21)3-9-17)12-26(25-20)16-6-4-15(22)5-7-16/h2-12H,1H3
InChIKeyAXTQAYABTGGLDQ-UHFFFAOYSA-N
MW396.88 g/mol
LogP5.58
Rot. Bonds4

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

2-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-5-methylpyrazine (PubChem CID 58302344) has the molecular formula C20H14ClFN4S and a molecular weight of 396.88 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-5-methylpyrazine.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-5-methylpyrazine
PubChem CID58302344
Molecular FormulaC20H14ClFN4S
Molecular Weight396.88 g/mol
Exact Mass396.06
IUPAC Name2-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-5-methylpyrazine
SMILESCc1cnc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(Cl)cc2)cn1
InChIInChI=1S/C20H14ClFN4S/c1-13-10-24-18(11-23-13)20-19(27-17-8-2-14(21)3-9-17)12-26(25-20)16-6-4-15(22)5-7-16/h2-12H,1H3
InChIKeyAXTQAYABTGGLDQ-UHFFFAOYSA-N
XLogP5.58
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.88
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-methylpyrazine?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-5-methylpyrazine (CID 58302344) is 2-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-5-methylpyrazine.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-5-methylpyrazine?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-5-methylpyrazine is Cc1cnc(-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-methylpyrazine?
The InChIKey is AXTQAYABTGGLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4S/c1-13-10-24-18(11-23-13)20-19(27-17-8-2-14(21)3-9-17)12-26(25-20)16-6-4-15(22)5-7-16/h2-12H,1H3.
What are the key properties of 2-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-5-methylpyrazine?
2-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-5-methylpyrazine has a molecular weight of 396.88 g/mol, XLogP of 5.58, 4 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-methylpyrazine is sourced from PubChem (CID 58302344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).