1-[(2-chlorophenyl)methyl]-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine

C15H13ClN4S — CID 16729523

IUPAC1-[(2-chlorophenyl)methyl]-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine
SMILESC=CCSc1ncnc2c1cnn2Cc1ccccc1Cl
InChIInChI=1S/C15H13ClN4S/c1-2-7-21-15-12-8-19-20(14(12)17-10-18-15)9-11-5-3-4-6-13(11)16/h2-6,8,10H,1,7,9H2
InChIKeyZLJOXZIKTBTQTM-UHFFFAOYSA-N
MW316.82 g/mol
LogP3.81
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine

1-[(2-chlorophenyl)methyl]-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine (PubChem CID 16729523) has the molecular formula C15H13ClN4S and a molecular weight of 316.82 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine
PubChem CID16729523
Molecular FormulaC15H13ClN4S
Molecular Weight316.82 g/mol
Exact Mass316.05
IUPAC Name1-[(2-chlorophenyl)methyl]-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine
SMILESC=CCSc1ncnc2c1cnn2Cc1ccccc1Cl
InChIInChI=1S/C15H13ClN4S/c1-2-7-21-15-12-8-19-20(14(12)17-10-18-15)9-11-5-3-4-6-13(11)16/h2-6,8,10H,1,7,9H2
InChIKeyZLJOXZIKTBTQTM-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
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 1-[(2-chlorophenyl)methyl]-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine (CID 16729523) is 1-[(2-chlorophenyl)methyl]-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine is C=CCSc1ncnc2c1cnn2Cc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine?
The InChIKey is ZLJOXZIKTBTQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4S/c1-2-7-21-15-12-8-19-20(14(12)17-10-18-15)9-11-5-3-4-6-13(11)16/h2-6,8,10H,1,7,9H2.
What are the key properties of 1-[(2-chlorophenyl)methyl]-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine?
1-[(2-chlorophenyl)methyl]-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine has a molecular weight of 316.82 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 16729523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).