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

C28H23ClN4OS — CID 44593962

IUPAC2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-phenylpyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol
SMILESCC(C)(O)c1cnc(-c2ccc(-c3nn(-c4ccccc4)cc3Sc3ccc(Cl)cc3)cc2)cn1
InChIInChI=1S/C28H23ClN4OS/c1-28(2,34)26-17-30-24(16-31-26)19-8-10-20(11-9-19)27-25(35-23-14-12-21(29)13-15-23)18-33(32-27)22-6-4-3-5-7-22/h3-18,34H,1-2H3
InChIKeyOCZDQFAPUWLARU-UHFFFAOYSA-N
MW499.04 g/mol
LogP7.03
Rot. Bonds6

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

2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-phenylpyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol (PubChem CID 44593962) has the molecular formula C28H23ClN4OS and a molecular weight of 499.04 g/mol. Its IUPAC name is 2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-phenylpyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-phenylpyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol
PubChem CID44593962
Molecular FormulaC28H23ClN4OS
Molecular Weight499.04 g/mol
Exact Mass498.13
IUPAC Name2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-phenylpyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol
SMILESCC(C)(O)c1cnc(-c2ccc(-c3nn(-c4ccccc4)cc3Sc3ccc(Cl)cc3)cc2)cn1
InChIInChI=1S/C28H23ClN4OS/c1-28(2,34)26-17-30-24(16-31-26)19-8-10-20(11-9-19)27-25(35-23-14-12-21(29)13-15-23)18-33(32-27)22-6-4-3-5-7-22/h3-18,34H,1-2H3
InChIKeyOCZDQFAPUWLARU-UHFFFAOYSA-N
XLogP7.03
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.04
LogP ≤ 57.03
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-(4-chlorophenyl)sulfanyl-1-phenylpyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-phenylpyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol (CID 44593962) is 2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-phenylpyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-phenylpyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-phenylpyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol is CC(C)(O)c1cnc(-c2ccc(-c3nn(-c4ccccc4)cc3Sc3ccc(Cl)cc3)cc2)cn1.
What is the InChIKey of 2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-phenylpyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol?
The InChIKey is OCZDQFAPUWLARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4OS/c1-28(2,34)26-17-30-24(16-31-26)19-8-10-20(11-9-19)27-25(35-23-14-12-21(29)13-15-23)18-33(32-27)22-6-4-3-5-7-22/h3-18,34H,1-2H3.
What are the key properties of 2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-phenylpyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol?
2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-phenylpyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol has a molecular weight of 499.04 g/mol, XLogP of 7.03, 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-phenylpyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol is sourced from PubChem (CID 44593962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).