4-[(4-chlorophenyl)methylsulfanyl]-1-prop-2-enylpyrazolo[5,4-d]pyrimidine

C15H13ClN4S — CID 16727544

IUPAC4-[(4-chlorophenyl)methylsulfanyl]-1-prop-2-enylpyrazolo[5,4-d]pyrimidine
SMILESC=CCn1ncc2c(SCc3ccc(Cl)cc3)ncnc21
InChIInChI=1S/C15H13ClN4S/c1-2-7-20-14-13(8-19-20)15(18-10-17-14)21-9-11-3-5-12(16)6-4-11/h2-6,8,10H,1,7,9H2
InChIKeyRPXHOHXVNQVHRE-UHFFFAOYSA-N
MW316.82 g/mol
LogP3.96
Rot. Bonds5

About 4-[(4-chlorophenyl)methylsulfanyl]-1-prop-2-enylpyrazolo[5,4-d]pyrimidine

4-[(4-chlorophenyl)methylsulfanyl]-1-prop-2-enylpyrazolo[5,4-d]pyrimidine (PubChem CID 16727544) has the molecular formula C15H13ClN4S and a molecular weight of 316.82 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]-1-prop-2-enylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanyl]-1-prop-2-enylpyrazolo[5,4-d]pyrimidine
PubChem CID16727544
Molecular FormulaC15H13ClN4S
Molecular Weight316.82 g/mol
Exact Mass316.05
IUPAC Name4-[(4-chlorophenyl)methylsulfanyl]-1-prop-2-enylpyrazolo[5,4-d]pyrimidine
SMILESC=CCn1ncc2c(SCc3ccc(Cl)cc3)ncnc21
InChIInChI=1S/C15H13ClN4S/c1-2-7-20-14-13(8-19-20)15(18-10-17-14)21-9-11-3-5-12(16)6-4-11/h2-6,8,10H,1,7,9H2
InChIKeyRPXHOHXVNQVHRE-UHFFFAOYSA-N
XLogP3.96
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.82
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-1-prop-2-enylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-1-prop-2-enylpyrazolo[5,4-d]pyrimidine (CID 16727544) is 4-[(4-chlorophenyl)methylsulfanyl]-1-prop-2-enylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanyl]-1-prop-2-enylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanyl]-1-prop-2-enylpyrazolo[5,4-d]pyrimidine is C=CCn1ncc2c(SCc3ccc(Cl)cc3)ncnc21.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]-1-prop-2-enylpyrazolo[5,4-d]pyrimidine?
The InChIKey is RPXHOHXVNQVHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4S/c1-2-7-20-14-13(8-19-20)15(18-10-17-14)21-9-11-3-5-12(16)6-4-11/h2-6,8,10H,1,7,9H2.
What are the key properties of 4-[(4-chlorophenyl)methylsulfanyl]-1-prop-2-enylpyrazolo[5,4-d]pyrimidine?
4-[(4-chlorophenyl)methylsulfanyl]-1-prop-2-enylpyrazolo[5,4-d]pyrimidine has a molecular weight of 316.82 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanyl]-1-prop-2-enylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 16727544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).