4-chloro-6-methylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine

C9H9ClN4S — CID 72720922

IUPAC4-chloro-6-methylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine
SMILESC=CCn1ncc2c(Cl)nc(SC)nc21
InChIInChI=1S/C9H9ClN4S/c1-3-4-14-8-6(5-11-14)7(10)12-9(13-8)15-2/h3,5H,1,4H2,2H3
InChIKeySQHSNKRBHHQHTA-UHFFFAOYSA-N
MW240.72 g/mol
LogP2.39
Rot. Bonds3

About 4-chloro-6-methylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine

4-chloro-6-methylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine (PubChem CID 72720922) has the molecular formula C9H9ClN4S and a molecular weight of 240.72 g/mol. Its IUPAC name is 4-chloro-6-methylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-6-methylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine
PubChem CID72720922
Molecular FormulaC9H9ClN4S
Molecular Weight240.72 g/mol
Exact Mass240.02
IUPAC Name4-chloro-6-methylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine
SMILESC=CCn1ncc2c(Cl)nc(SC)nc21
InChIInChI=1S/C9H9ClN4S/c1-3-4-14-8-6(5-11-14)7(10)12-9(13-8)15-2/h3,5H,1,4H2,2H3
InChIKeySQHSNKRBHHQHTA-UHFFFAOYSA-N
XLogP2.39
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.72
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-methylsulfanyl-1-[2-(oxan-2-yloxy)ethyl]pyrazolo[5,4-d]pyrimidine
CID 72720923
1-ethyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 175693052
4-chloro-1-methyl-6-(prop-2-enoxymethyl)pyrazolo[5,4-d]pyrimidine
CID 63221030
4-(4-amino-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)butan-1-ol
CID 24763692
6-[[(E)-3-chloroprop-2-enyl]amino]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 166397674
1-benzyl-4-(3-chloropropylsulfanyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidine
CID 142715152
2-(2-chlorophenyl)-6-methylsulfanyl-1-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 153050631
4,6-dichloro-5-methoxy-2-methylsulfanylpyrimidine
CID 15003627
1-[3-(4-methoxy-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)propyl]-5-methyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one
CID 15399250
4,6-dichloro-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidine
CID 86069450
4-chloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
CID 5324414
1-benzyl-6-methylsulfanyl-N-(1-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 142715247

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-chloro-6-methylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine (CID 72720922) is 4-chloro-6-methylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-6-methylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-chloro-6-methylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine is C=CCn1ncc2c(Cl)nc(SC)nc21.
What is the InChIKey of 4-chloro-6-methylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine?
The InChIKey is SQHSNKRBHHQHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4S/c1-3-4-14-8-6(5-11-14)7(10)12-9(13-8)15-2/h3,5H,1,4H2,2H3.
What are the key properties of 4-chloro-6-methylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine?
4-chloro-6-methylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine has a molecular weight of 240.72 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 72720922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).