4-[3-bromo-7-(pyridin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl acetate

C18H19BrN4O3 — CID 19608378

IUPAC4-[3-bromo-7-(pyridin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl acetate
SMILESCC(=O)OC(C)CCc1cc(OCc2ccncc2)n2ncc(Br)c2n1
InChIInChI=1S/C18H19BrN4O3/c1-12(26-13(2)24)3-4-15-9-17(23-18(22-15)16(19)10-21-23)25-11-14-5-7-20-8-6-14/h5-10,12H,3-4,11H2,1-2H3
InChIKeyBMFKBZVJNKSSBQ-UHFFFAOYSA-N
MW419.28 g/mol
LogP3.35
Rot. Bonds7

About 4-[3-bromo-7-(pyridin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl acetate

4-[3-bromo-7-(pyridin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl acetate (PubChem CID 19608378) has the molecular formula C18H19BrN4O3 and a molecular weight of 419.28 g/mol. Its IUPAC name is 4-[3-bromo-7-(pyridin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl acetate.

Molecular Properties

Compound Name4-[3-bromo-7-(pyridin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl acetate
PubChem CID19608378
Molecular FormulaC18H19BrN4O3
Molecular Weight419.28 g/mol
Exact Mass418.06
IUPAC Name4-[3-bromo-7-(pyridin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl acetate
SMILESCC(=O)OC(C)CCc1cc(OCc2ccncc2)n2ncc(Br)c2n1
InChIInChI=1S/C18H19BrN4O3/c1-12(26-13(2)24)3-4-15-9-17(23-18(22-15)16(19)10-21-23)25-11-14-5-7-20-8-6-14/h5-10,12H,3-4,11H2,1-2H3
InChIKeyBMFKBZVJNKSSBQ-UHFFFAOYSA-N
XLogP3.35
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-7-(pyridin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl acetate?
The IUPAC name of 4-[3-bromo-7-(pyridin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl acetate (CID 19608378) is 4-[3-bromo-7-(pyridin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl acetate.
What is the SMILES notation for 4-[3-bromo-7-(pyridin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl acetate?
The canonical SMILES for 4-[3-bromo-7-(pyridin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl acetate is CC(=O)OC(C)CCc1cc(OCc2ccncc2)n2ncc(Br)c2n1.
What is the InChIKey of 4-[3-bromo-7-(pyridin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl acetate?
The InChIKey is BMFKBZVJNKSSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O3/c1-12(26-13(2)24)3-4-15-9-17(23-18(22-15)16(19)10-21-23)25-11-14-5-7-20-8-6-14/h5-10,12H,3-4,11H2,1-2H3.
What are the key properties of 4-[3-bromo-7-(pyridin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl acetate?
4-[3-bromo-7-(pyridin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl acetate has a molecular weight of 419.28 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-7-(pyridin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl acetate is sourced from PubChem (CID 19608378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).