2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylpyrazol-1-yl)pyrazine

C16H15ClN4S — CID 154883876

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylpyrazol-1-yl)pyrazine
SMILESCc1cc(C)n(-c2nccnc2SCc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H15ClN4S/c1-11-9-12(2)21(20-11)15-16(19-8-7-18-15)22-10-13-3-5-14(17)6-4-13/h3-9H,10H2,1-2H3
InChIKeyULULSRGITSFPHI-UHFFFAOYSA-N
MW330.84 g/mol
LogP4.22
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylpyrazol-1-yl)pyrazine

2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylpyrazol-1-yl)pyrazine (PubChem CID 154883876) has the molecular formula C16H15ClN4S and a molecular weight of 330.84 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylpyrazol-1-yl)pyrazine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylpyrazol-1-yl)pyrazine
PubChem CID154883876
Molecular FormulaC16H15ClN4S
Molecular Weight330.84 g/mol
Exact Mass330.07
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylpyrazol-1-yl)pyrazine
SMILESCc1cc(C)n(-c2nccnc2SCc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H15ClN4S/c1-11-9-12(2)21(20-11)15-16(19-8-7-18-15)22-10-13-3-5-14(17)6-4-13/h3-9H,10H2,1-2H3
InChIKeyULULSRGITSFPHI-UHFFFAOYSA-N
XLogP4.22
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylpyrazol-1-yl)pyrazine?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylpyrazol-1-yl)pyrazine (CID 154883876) is 2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylpyrazol-1-yl)pyrazine.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylpyrazol-1-yl)pyrazine?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylpyrazol-1-yl)pyrazine is Cc1cc(C)n(-c2nccnc2SCc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylpyrazol-1-yl)pyrazine?
The InChIKey is ULULSRGITSFPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4S/c1-11-9-12(2)21(20-11)15-16(19-8-7-18-15)22-10-13-3-5-14(17)6-4-13/h3-9H,10H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylpyrazol-1-yl)pyrazine?
2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylpyrazol-1-yl)pyrazine has a molecular weight of 330.84 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylpyrazol-1-yl)pyrazine is sourced from PubChem (CID 154883876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).