2-butan-2-ylsulfonyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-one

C17H19ClN4O3S — CID 118594877

IUPAC2-butan-2-ylsulfonyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-one
SMILESCCC(C)S(=O)(=O)c1cc2n(Cc3ccc(Cl)nc3)c(C)cc(=O)n2n1
InChIInChI=1S/C17H19ClN4O3S/c1-4-12(3)26(24,25)15-8-16-21(10-13-5-6-14(18)19-9-13)11(2)7-17(23)22(16)20-15/h5-9,12H,4,10H2,1-3H3
InChIKeyANNCHRATTGDAOY-UHFFFAOYSA-N
MW394.88 g/mol
LogP2.47
Rot. Bonds5

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

2-butan-2-ylsulfonyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 118594877) has the molecular formula C17H19ClN4O3S and a molecular weight of 394.88 g/mol. Its IUPAC name is 2-butan-2-ylsulfonyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-butan-2-ylsulfonyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-one
PubChem CID118594877
Molecular FormulaC17H19ClN4O3S
Molecular Weight394.88 g/mol
Exact Mass394.09
IUPAC Name2-butan-2-ylsulfonyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-one
SMILESCCC(C)S(=O)(=O)c1cc2n(Cc3ccc(Cl)nc3)c(C)cc(=O)n2n1
InChIInChI=1S/C17H19ClN4O3S/c1-4-12(3)26(24,25)15-8-16-21(10-13-5-6-14(18)19-9-13)11(2)7-17(23)22(16)20-15/h5-9,12H,4,10H2,1-3H3
InChIKeyANNCHRATTGDAOY-UHFFFAOYSA-N
XLogP2.47
TPSA86.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-butan-2-ylsulfonyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-butan-2-ylsulfonyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-one (CID 118594877) is 2-butan-2-ylsulfonyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-butan-2-ylsulfonyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-butan-2-ylsulfonyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-one is CCC(C)S(=O)(=O)c1cc2n(Cc3ccc(Cl)nc3)c(C)cc(=O)n2n1.
What is the InChIKey of 2-butan-2-ylsulfonyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ANNCHRATTGDAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3S/c1-4-12(3)26(24,25)15-8-16-21(10-13-5-6-14(18)19-9-13)11(2)7-17(23)22(16)20-15/h5-9,12H,4,10H2,1-3H3.
What are the key properties of 2-butan-2-ylsulfonyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-one?
2-butan-2-ylsulfonyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 394.88 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfonyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118594877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).