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

C25H37N3O — CID 161318062

IUPAC3,3-diethyl-1-(2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)hexan-1-one
SMILESCCCC(CC)(CC)CC(=O)c1c(C)nn2c1NC(c1ccccc1)CC2(C)C
InChIInChI=1S/C25H37N3O/c1-7-15-25(8-2,9-3)17-21(29)22-18(4)27-28-23(22)26-20(16-24(28,5)6)19-13-11-10-12-14-19/h10-14,20,26H,7-9,15-17H2,1-6H3
InChIKeyVJTNHRWWPQPDGV-UHFFFAOYSA-N
MW395.59 g/mol
LogP6.66
Rot. Bonds8

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

3,3-diethyl-1-(2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)hexan-1-one (PubChem CID 161318062) has the molecular formula C25H37N3O and a molecular weight of 395.59 g/mol. Its IUPAC name is 3,3-diethyl-1-(2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)hexan-1-one.

Molecular Properties

Compound Name3,3-diethyl-1-(2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)hexan-1-one
PubChem CID161318062
Molecular FormulaC25H37N3O
Molecular Weight395.59 g/mol
Exact Mass395.29
IUPAC Name3,3-diethyl-1-(2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)hexan-1-one
SMILESCCCC(CC)(CC)CC(=O)c1c(C)nn2c1NC(c1ccccc1)CC2(C)C
InChIInChI=1S/C25H37N3O/c1-7-15-25(8-2,9-3)17-21(29)22-18(4)27-28-23(22)26-20(16-24(28,5)6)19-13-11-10-12-14-19/h10-14,20,26H,7-9,15-17H2,1-6H3
InChIKeyVJTNHRWWPQPDGV-UHFFFAOYSA-N
XLogP6.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.59
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-3,3-diethylhexan-1-one
CID 147138858
3-ethyl-3-(4-iodophenyl)-1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one
CID 160535417
1-[(5S)-5-(2-chlorophenyl)-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-3-ethyl-3-(4-methylphenyl)pentan-1-one
CID 159619425
3-(4-iodophenyl)-N-[1-(2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]pentan-3-amine
CID 142866525
1-[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-3-ethyl-3-(4-methylphenyl)pentan-1-one
CID 147525312
3-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-3-ethylpentan-1-one
CID 161292196
7,7-dimethyl-N-[3-(4-methylphenyl)pentan-3-yl]-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135464340
1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 160957302
1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(1-ethylcycloheptyl)ethanone
CID 158109165
1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-4-methyl-3-(4-methylphenyl)pentan-1-one
CID 159577257
1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-[1-(2-hydroxyethyl)cyclohexyl]ethanone
CID 146832105
2-[[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-ethylphenyl)butanoic acid
CID 142462292

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-(2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)hexan-1-one?
The IUPAC name of 3,3-diethyl-1-(2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)hexan-1-one (CID 161318062) is 3,3-diethyl-1-(2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)hexan-1-one.
What is the SMILES notation for 3,3-diethyl-1-(2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)hexan-1-one?
The canonical SMILES for 3,3-diethyl-1-(2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)hexan-1-one is CCCC(CC)(CC)CC(=O)c1c(C)nn2c1NC(c1ccccc1)CC2(C)C.
What is the InChIKey of 3,3-diethyl-1-(2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)hexan-1-one?
The InChIKey is VJTNHRWWPQPDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O/c1-7-15-25(8-2,9-3)17-21(29)22-18(4)27-28-23(22)26-20(16-24(28,5)6)19-13-11-10-12-14-19/h10-14,20,26H,7-9,15-17H2,1-6H3.
What are the key properties of 3,3-diethyl-1-(2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)hexan-1-one?
3,3-diethyl-1-(2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)hexan-1-one has a molecular weight of 395.59 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-(2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)hexan-1-one is sourced from PubChem (CID 161318062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).