4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine

C18H12ClFN4S — CID 2048411

IUPAC4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESFc1cccc(Cl)c1CSc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C18H12ClFN4S/c19-15-7-4-8-16(20)14(15)10-25-18-13-9-23-24(17(13)21-11-22-18)12-5-2-1-3-6-12/h1-9,11H,10H2
InChIKeyMGRSOMZLJZWUFE-UHFFFAOYSA-N
MW370.84 g/mol
LogP4.90
Rot. Bonds4

About 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine

4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine (PubChem CID 2048411) has the molecular formula C18H12ClFN4S and a molecular weight of 370.84 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine
PubChem CID2048411
Molecular FormulaC18H12ClFN4S
Molecular Weight370.84 g/mol
Exact Mass370.05
IUPAC Name4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESFc1cccc(Cl)c1CSc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C18H12ClFN4S/c19-15-7-4-8-16(20)14(15)10-25-18-13-9-23-24(17(13)21-11-22-18)12-5-2-1-3-6-12/h1-9,11H,10H2
InChIKeyMGRSOMZLJZWUFE-UHFFFAOYSA-N
XLogP4.90
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine (CID 2048411) is 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine is Fc1cccc(Cl)c1CSc1ncnc2c1cnn2-c1ccccc1.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The InChIKey is MGRSOMZLJZWUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4S/c19-15-7-4-8-16(20)14(15)10-25-18-13-9-23-24(17(13)21-11-22-18)12-5-2-1-3-6-12/h1-9,11H,10H2.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine?
4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine has a molecular weight of 370.84 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 2048411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).