4-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-one

C15H15ClN4OS — CID 118594770

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-one
SMILESCCc1cc(=O)n2nc(SC)cc2n1Cc1ccc(Cl)nc1
InChIInChI=1S/C15H15ClN4OS/c1-3-11-6-15(21)20-14(7-13(18-20)22-2)19(11)9-10-4-5-12(16)17-8-10/h4-8H,3,9H2,1-2H3
InChIKeyRRWMIFMAVXLBMD-UHFFFAOYSA-N
MW334.83 g/mol
LogP2.88
Rot. Bonds4

About 4-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-one

4-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 118594770) has the molecular formula C15H15ClN4OS and a molecular weight of 334.83 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-one
PubChem CID118594770
Molecular FormulaC15H15ClN4OS
Molecular Weight334.83 g/mol
Exact Mass334.07
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-one
SMILESCCc1cc(=O)n2nc(SC)cc2n1Cc1ccc(Cl)nc1
InChIInChI=1S/C15H15ClN4OS/c1-3-11-6-15(21)20-14(7-13(18-20)22-2)19(11)9-10-4-5-12(16)17-8-10/h4-8H,3,9H2,1-2H3
InChIKeyRRWMIFMAVXLBMD-UHFFFAOYSA-N
XLogP2.88
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-one (CID 118594770) is 4-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-one is CCc1cc(=O)n2nc(SC)cc2n1Cc1ccc(Cl)nc1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is RRWMIFMAVXLBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4OS/c1-3-11-6-15(21)20-14(7-13(18-20)22-2)19(11)9-10-4-5-12(16)17-8-10/h4-8H,3,9H2,1-2H3.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-one?
4-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 334.83 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118594770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).