(2R)-2-methyl-1-[7-(4-methyl-3-sulfanylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one

C18H19N3OS — CID 163264389

IUPAC(2R)-2-methyl-1-[7-(4-methyl-3-sulfanylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one
SMILESCC[C@@H](C)C(=O)c1cc2nccc(-c3ccc(C)c(S)c3)n2n1
InChIInChI=1S/C18H19N3OS/c1-4-11(2)18(22)14-10-17-19-8-7-15(21(17)20-14)13-6-5-12(3)16(23)9-13/h5-11,23H,4H2,1-3H3/t11-/m1/s1
InChIKeyCAZYJEPJQZWBGR-LLVKDONJSA-N
MW325.44 g/mol
LogP4.22
Rot. Bonds4

About (2R)-2-methyl-1-[7-(4-methyl-3-sulfanylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one

(2R)-2-methyl-1-[7-(4-methyl-3-sulfanylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one (PubChem CID 163264389) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is (2R)-2-methyl-1-[7-(4-methyl-3-sulfanylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-2-methyl-1-[7-(4-methyl-3-sulfanylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one
PubChem CID163264389
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name(2R)-2-methyl-1-[7-(4-methyl-3-sulfanylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one
SMILESCC[C@@H](C)C(=O)c1cc2nccc(-c3ccc(C)c(S)c3)n2n1
InChIInChI=1S/C18H19N3OS/c1-4-11(2)18(22)14-10-17-19-8-7-15(21(17)20-14)13-6-5-12(3)16(23)9-13/h5-11,23H,4H2,1-3H3/t11-/m1/s1
InChIKeyCAZYJEPJQZWBGR-LLVKDONJSA-N
XLogP4.22
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-[7-(4-methyl-3-sulfanylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one?
The IUPAC name of (2R)-2-methyl-1-[7-(4-methyl-3-sulfanylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one (CID 163264389) is (2R)-2-methyl-1-[7-(4-methyl-3-sulfanylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one.
What is the SMILES notation for (2R)-2-methyl-1-[7-(4-methyl-3-sulfanylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one?
The canonical SMILES for (2R)-2-methyl-1-[7-(4-methyl-3-sulfanylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one is CC[C@@H](C)C(=O)c1cc2nccc(-c3ccc(C)c(S)c3)n2n1.
What is the InChIKey of (2R)-2-methyl-1-[7-(4-methyl-3-sulfanylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one?
The InChIKey is CAZYJEPJQZWBGR-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-4-11(2)18(22)14-10-17-19-8-7-15(21(17)20-14)13-6-5-12(3)16(23)9-13/h5-11,23H,4H2,1-3H3/t11-/m1/s1.
What are the key properties of (2R)-2-methyl-1-[7-(4-methyl-3-sulfanylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one?
(2R)-2-methyl-1-[7-(4-methyl-3-sulfanylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one has a molecular weight of 325.44 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-[7-(4-methyl-3-sulfanylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one is sourced from PubChem (CID 163264389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).