2-[5-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyrazin-2-yl]propan-2-ol

C22H18ClFN4OS — CID 58302348

IUPAC2-[5-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyrazin-2-yl]propan-2-ol
SMILESCC(C)(O)c1cnc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(Cl)cc2)cn1
InChIInChI=1S/C22H18ClFN4OS/c1-22(2,29)20-12-25-18(11-26-20)21-19(30-17-9-3-14(23)4-10-17)13-28(27-21)16-7-5-15(24)6-8-16/h3-13,29H,1-2H3
InChIKeySITUIEYOPZHJJE-UHFFFAOYSA-N
MW440.93 g/mol
LogP5.50
Rot. Bonds5

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

2-[5-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyrazin-2-yl]propan-2-ol (PubChem CID 58302348) has the molecular formula C22H18ClFN4OS and a molecular weight of 440.93 g/mol. Its IUPAC name is 2-[5-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyrazin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyrazin-2-yl]propan-2-ol
PubChem CID58302348
Molecular FormulaC22H18ClFN4OS
Molecular Weight440.93 g/mol
Exact Mass440.09
IUPAC Name2-[5-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyrazin-2-yl]propan-2-ol
SMILESCC(C)(O)c1cnc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(Cl)cc2)cn1
InChIInChI=1S/C22H18ClFN4OS/c1-22(2,29)20-12-25-18(11-26-20)21-19(30-17-9-3-14(23)4-10-17)13-28(27-21)16-7-5-15(24)6-8-16/h3-13,29H,1-2H3
InChIKeySITUIEYOPZHJJE-UHFFFAOYSA-N
XLogP5.50
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.93
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyrazin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyrazin-2-yl]propan-2-ol (CID 58302348) is 2-[5-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyrazin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyrazin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyrazin-2-yl]propan-2-ol is CC(C)(O)c1cnc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(Cl)cc2)cn1.
What is the InChIKey of 2-[5-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyrazin-2-yl]propan-2-ol?
The InChIKey is SITUIEYOPZHJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4OS/c1-22(2,29)20-12-25-18(11-26-20)21-19(30-17-9-3-14(23)4-10-17)13-28(27-21)16-7-5-15(24)6-8-16/h3-13,29H,1-2H3.
What are the key properties of 2-[5-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyrazin-2-yl]propan-2-ol?
2-[5-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyrazin-2-yl]propan-2-ol has a molecular weight of 440.93 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyrazin-2-yl]propan-2-ol is sourced from PubChem (CID 58302348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).