2,2-dimethyl-1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one

C18H23N3O2 — CID 122195695

IUPAC2,2-dimethyl-1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCCn2nc(COc3ccccc3)cc21
InChIInChI=1S/C18H23N3O2/c1-18(2,3)17(22)20-10-7-11-21-16(20)12-14(19-21)13-23-15-8-5-4-6-9-15/h4-6,8-9,12H,7,10-11,13H2,1-3H3
InChIKeyFHQYMWVZSUSGOO-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.24
Rot. Bonds3

About 2,2-dimethyl-1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one

2,2-dimethyl-1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one (PubChem CID 122195695) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one
PubChem CID122195695
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name2,2-dimethyl-1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCCn2nc(COc3ccccc3)cc21
InChIInChI=1S/C18H23N3O2/c1-18(2,3)17(22)20-10-7-11-21-16(20)12-14(19-21)13-23-15-8-5-4-6-9-15/h4-6,8-9,12H,7,10-11,13H2,1-3H3
InChIKeyFHQYMWVZSUSGOO-UHFFFAOYSA-N
XLogP3.24
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one (CID 122195695) is 2,2-dimethyl-1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one is CC(C)(C)C(=O)N1CCCn2nc(COc3ccccc3)cc21.
What is the InChIKey of 2,2-dimethyl-1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one?
The InChIKey is FHQYMWVZSUSGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-18(2,3)17(22)20-10-7-11-21-16(20)12-14(19-21)13-23-15-8-5-4-6-9-15/h4-6,8-9,12H,7,10-11,13H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one?
2,2-dimethyl-1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one has a molecular weight of 313.40 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 122195695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).