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

C17H21N3O — CID 142866671

IUPAC1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CC2(C)C
InChIInChI=1S/C17H21N3O/c1-11-15(12(2)21)16-18-14(13-8-6-5-7-9-13)10-17(3,4)20(16)19-11/h5-9,14,18H,10H2,1-4H3/t14-/m1/s1
InChIKeyZEKHJQPTKFCRAV-CQSZACIVSA-N
MW283.38 g/mol
LogP3.69
Rot. Bonds2

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

1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (PubChem CID 142866671) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
PubChem CID142866671
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CC2(C)C
InChIInChI=1S/C17H21N3O/c1-11-15(12(2)21)16-18-14(13-8-6-5-7-9-13)10-17(3,4)20(16)19-11/h5-9,14,18H,10H2,1-4H3/t14-/m1/s1
InChIKeyZEKHJQPTKFCRAV-CQSZACIVSA-N
XLogP3.69
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The IUPAC name of 1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (CID 142866671) is 1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.
What is the SMILES notation for 1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The canonical SMILES for 1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is CC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CC2(C)C.
What is the InChIKey of 1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The InChIKey is ZEKHJQPTKFCRAV-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3O/c1-11-15(12(2)21)16-18-14(13-8-6-5-7-9-13)10-17(3,4)20(16)19-11/h5-9,14,18H,10H2,1-4H3/t14-/m1/s1.
What are the key properties of 1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone has a molecular weight of 283.38 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is sourced from PubChem (CID 142866671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).