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

C28H22ClFN4OS — CID 44593963

IUPAC2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-(2-fluorophenyl)pyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol
SMILESCC(C)(O)c1cnc(-c2ccc(-c3nn(-c4ccccc4F)cc3Sc3ccc(Cl)cc3)cc2)cn1
InChIInChI=1S/C28H22ClFN4OS/c1-28(2,35)26-16-31-23(15-32-26)18-7-9-19(10-8-18)27-25(36-21-13-11-20(29)12-14-21)17-34(33-27)24-6-4-3-5-22(24)30/h3-17,35H,1-2H3
InChIKeyQFDASLOTUSDIMU-UHFFFAOYSA-N
MW517.03 g/mol
LogP7.17
Rot. Bonds6

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

2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-(2-fluorophenyl)pyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol (PubChem CID 44593963) has the molecular formula C28H22ClFN4OS and a molecular weight of 517.03 g/mol. Its IUPAC name is 2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-(2-fluorophenyl)pyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-(2-fluorophenyl)pyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol
PubChem CID44593963
Molecular FormulaC28H22ClFN4OS
Molecular Weight517.03 g/mol
Exact Mass516.12
IUPAC Name2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-(2-fluorophenyl)pyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol
SMILESCC(C)(O)c1cnc(-c2ccc(-c3nn(-c4ccccc4F)cc3Sc3ccc(Cl)cc3)cc2)cn1
InChIInChI=1S/C28H22ClFN4OS/c1-28(2,35)26-16-31-23(15-32-26)18-7-9-19(10-8-18)27-25(36-21-13-11-20(29)12-14-21)17-34(33-27)24-6-4-3-5-22(24)30/h3-17,35H,1-2H3
InChIKeyQFDASLOTUSDIMU-UHFFFAOYSA-N
XLogP7.17
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-(2-fluorophenyl)pyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-(2-fluorophenyl)pyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol (CID 44593963) is 2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-(2-fluorophenyl)pyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-(2-fluorophenyl)pyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-(2-fluorophenyl)pyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol is CC(C)(O)c1cnc(-c2ccc(-c3nn(-c4ccccc4F)cc3Sc3ccc(Cl)cc3)cc2)cn1.
What is the InChIKey of 2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-(2-fluorophenyl)pyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol?
The InChIKey is QFDASLOTUSDIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN4OS/c1-28(2,35)26-16-31-23(15-32-26)18-7-9-19(10-8-18)27-25(36-21-13-11-20(29)12-14-21)17-34(33-27)24-6-4-3-5-22(24)30/h3-17,35H,1-2H3.
What are the key properties of 2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-(2-fluorophenyl)pyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol?
2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-(2-fluorophenyl)pyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol has a molecular weight of 517.03 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-(2-fluorophenyl)pyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol is sourced from PubChem (CID 44593963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).