1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone

C17H20N4O2 — CID 122195725

IUPAC1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone
SMILESCC(=O)N1CCCn2nc(CN3CCOc4ccccc43)cc21
InChIInChI=1S/C17H20N4O2/c1-13(22)20-7-4-8-21-17(20)11-14(18-21)12-19-9-10-23-16-6-3-2-5-15(16)19/h2-3,5-6,11H,4,7-10,12H2,1H3
InChIKeyCNVYGMQSVFPNIL-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.04
Rot. Bonds2

About 1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone

1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone (PubChem CID 122195725) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone
PubChem CID122195725
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone
SMILESCC(=O)N1CCCn2nc(CN3CCOc4ccccc43)cc21
InChIInChI=1S/C17H20N4O2/c1-13(22)20-7-4-8-21-17(20)11-14(18-21)12-19-9-10-23-16-6-3-2-5-15(16)19/h2-3,5-6,11H,4,7-10,12H2,1H3
InChIKeyCNVYGMQSVFPNIL-UHFFFAOYSA-N
XLogP2.04
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone (CID 122195725) is 1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone is CC(=O)N1CCCn2nc(CN3CCOc4ccccc43)cc21.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone?
The InChIKey is CNVYGMQSVFPNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-13(22)20-7-4-8-21-17(20)11-14(18-21)12-19-9-10-23-16-6-3-2-5-15(16)19/h2-3,5-6,11H,4,7-10,12H2,1H3.
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone?
1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone has a molecular weight of 312.37 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone is sourced from PubChem (CID 122195725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).