4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)butan-2-yl acetate

C12H14ClN3O2 — CID 19608373

IUPAC4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)butan-2-yl acetate
SMILESCC(=O)OC(C)CCc1cc(Cl)n2nccc2n1
InChIInChI=1S/C12H14ClN3O2/c1-8(18-9(2)17)3-4-10-7-11(13)16-12(15-10)5-6-14-16/h5-8H,3-4H2,1-2H3
InChIKeyBYEVBPRKVUGOLE-UHFFFAOYSA-N
MW267.72 g/mol
LogP2.27
Rot. Bonds4

About 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)butan-2-yl acetate

4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)butan-2-yl acetate (PubChem CID 19608373) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)butan-2-yl acetate.

Molecular Properties

Compound Name4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)butan-2-yl acetate
PubChem CID19608373
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)butan-2-yl acetate
SMILESCC(=O)OC(C)CCc1cc(Cl)n2nccc2n1
InChIInChI=1S/C12H14ClN3O2/c1-8(18-9(2)17)3-4-10-7-11(13)16-12(15-10)5-6-14-16/h5-8H,3-4H2,1-2H3
InChIKeyBYEVBPRKVUGOLE-UHFFFAOYSA-N
XLogP2.27
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)butan-2-yl acetate?
The IUPAC name of 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)butan-2-yl acetate (CID 19608373) is 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)butan-2-yl acetate.
What is the SMILES notation for 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)butan-2-yl acetate?
The canonical SMILES for 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)butan-2-yl acetate is CC(=O)OC(C)CCc1cc(Cl)n2nccc2n1.
What is the InChIKey of 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)butan-2-yl acetate?
The InChIKey is BYEVBPRKVUGOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-8(18-9(2)17)3-4-10-7-11(13)16-12(15-10)5-6-14-16/h5-8H,3-4H2,1-2H3.
What are the key properties of 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)butan-2-yl acetate?
4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)butan-2-yl acetate has a molecular weight of 267.72 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)butan-2-yl acetate is sourced from PubChem (CID 19608373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).