5-bromo-3-cyclobutyl-2-methylpyrazolo[1,5-a]pyridine;5-hydroxy-5-methylhexan-3-one

C19H27BrN2O2 — CID 168979554

IUPAC5-bromo-3-cyclobutyl-2-methylpyrazolo[1,5-a]pyridine;5-hydroxy-5-methylhexan-3-one
SMILESCCC(=O)CC(C)(C)O.Cc1nn2ccc(Br)cc2c1C1CCC1
InChIInChI=1S/C12H13BrN2.C7H14O2/c1-8-12(9-3-2-4-9)11-7-10(13)5-6-15(11)14-8;1-4-6(8)5-7(2,3)9/h5-7,9H,2-4H2,1H3;9H,4-5H2,1-3H3
InChIKeyKLMIBLISDTVVHZ-UHFFFAOYSA-N
MW395.34 g/mol
LogP4.80
Rot. Bonds4

About 5-bromo-3-cyclobutyl-2-methylpyrazolo[1,5-a]pyridine;5-hydroxy-5-methylhexan-3-one

5-bromo-3-cyclobutyl-2-methylpyrazolo[1,5-a]pyridine;5-hydroxy-5-methylhexan-3-one (PubChem CID 168979554) has the molecular formula C19H27BrN2O2 and a molecular weight of 395.34 g/mol. Its IUPAC name is 5-bromo-3-cyclobutyl-2-methylpyrazolo[1,5-a]pyridine;5-hydroxy-5-methylhexan-3-one.

Molecular Properties

Compound Name5-bromo-3-cyclobutyl-2-methylpyrazolo[1,5-a]pyridine;5-hydroxy-5-methylhexan-3-one
PubChem CID168979554
Molecular FormulaC19H27BrN2O2
Molecular Weight395.34 g/mol
Exact Mass394.13
IUPAC Name5-bromo-3-cyclobutyl-2-methylpyrazolo[1,5-a]pyridine;5-hydroxy-5-methylhexan-3-one
SMILESCCC(=O)CC(C)(C)O.Cc1nn2ccc(Br)cc2c1C1CCC1
InChIInChI=1S/C12H13BrN2.C7H14O2/c1-8-12(9-3-2-4-9)11-7-10(13)5-6-15(11)14-8;1-4-6(8)5-7(2,3)9/h5-7,9H,2-4H2,1H3;9H,4-5H2,1-3H3
InChIKeyKLMIBLISDTVVHZ-UHFFFAOYSA-N
XLogP4.80
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-cyclobutyl-2-methylpyrazolo[1,5-a]pyridine;5-hydroxy-5-methylhexan-3-one?
The IUPAC name of 5-bromo-3-cyclobutyl-2-methylpyrazolo[1,5-a]pyridine;5-hydroxy-5-methylhexan-3-one (CID 168979554) is 5-bromo-3-cyclobutyl-2-methylpyrazolo[1,5-a]pyridine;5-hydroxy-5-methylhexan-3-one.
What is the SMILES notation for 5-bromo-3-cyclobutyl-2-methylpyrazolo[1,5-a]pyridine;5-hydroxy-5-methylhexan-3-one?
The canonical SMILES for 5-bromo-3-cyclobutyl-2-methylpyrazolo[1,5-a]pyridine;5-hydroxy-5-methylhexan-3-one is CCC(=O)CC(C)(C)O.Cc1nn2ccc(Br)cc2c1C1CCC1.
What is the InChIKey of 5-bromo-3-cyclobutyl-2-methylpyrazolo[1,5-a]pyridine;5-hydroxy-5-methylhexan-3-one?
The InChIKey is KLMIBLISDTVVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2.C7H14O2/c1-8-12(9-3-2-4-9)11-7-10(13)5-6-15(11)14-8;1-4-6(8)5-7(2,3)9/h5-7,9H,2-4H2,1H3;9H,4-5H2,1-3H3.
What are the key properties of 5-bromo-3-cyclobutyl-2-methylpyrazolo[1,5-a]pyridine;5-hydroxy-5-methylhexan-3-one?
5-bromo-3-cyclobutyl-2-methylpyrazolo[1,5-a]pyridine;5-hydroxy-5-methylhexan-3-one has a molecular weight of 395.34 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-cyclobutyl-2-methylpyrazolo[1,5-a]pyridine;5-hydroxy-5-methylhexan-3-one is sourced from PubChem (CID 168979554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).