1-[5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

C13H16N4O2 — CID 157339662

IUPAC1-[5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCC(=O)c1cnn2ccc(N3CCCOCC3)nc12
InChIInChI=1S/C13H16N4O2/c1-10(18)11-9-14-17-5-3-12(15-13(11)17)16-4-2-7-19-8-6-16/h3,5,9H,2,4,6-8H2,1H3
InChIKeyWEZARGFQZQWEGE-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.16
Rot. Bonds2

About 1-[5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

1-[5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (PubChem CID 157339662) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-[5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
PubChem CID157339662
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name1-[5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCC(=O)c1cnn2ccc(N3CCCOCC3)nc12
InChIInChI=1S/C13H16N4O2/c1-10(18)11-9-14-17-5-3-12(15-13(11)17)16-4-2-7-19-8-6-16/h3,5,9H,2,4,6-8H2,1H3
InChIKeyWEZARGFQZQWEGE-UHFFFAOYSA-N
XLogP1.16
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)ethanone
CID 170379383
1-[5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 158621438
1-[5-(2,2-difluoromorpholin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 170379491
5-(2,2-dimethylmorpholin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 175938470
5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 146599734
acetylene;ethyl 5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 142589568
N-[5-(difluoromethyl)-1H-pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146599617
N-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155582660
lithium;1-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;(2S,6R)-2,6-dimethyloxane;hydroxide;hydrate
CID 158620484
N-(2-methyl-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl)-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166537213
N-(2,2-difluoro-2-phosphanylethyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134386392
ethyl 5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 122672896

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The IUPAC name of 1-[5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (CID 157339662) is 1-[5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.
What is the SMILES notation for 1-[5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The canonical SMILES for 1-[5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is CC(=O)c1cnn2ccc(N3CCCOCC3)nc12.
What is the InChIKey of 1-[5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The InChIKey is WEZARGFQZQWEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-10(18)11-9-14-17-5-3-12(15-13(11)17)16-4-2-7-19-8-6-16/h3,5,9H,2,4,6-8H2,1H3.
What are the key properties of 1-[5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
1-[5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone has a molecular weight of 260.30 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is sourced from PubChem (CID 157339662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).