3-ethyl-3-(4-methylphenyl)-1-(4,7,7-trimethyl-5-phenyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-3-yl)pentan-1-one

C29H37N3O — CID 160690825

IUPAC3-ethyl-3-(4-methylphenyl)-1-(4,7,7-trimethyl-5-phenyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-3-yl)pentan-1-one
SMILESCCC(CC)(CC(=O)c1cnn2c1N(C)C(c1ccccc1)CC2(C)C)c1ccc(C)cc1
InChIInChI=1S/C29H37N3O/c1-7-29(8-2,23-16-14-21(3)15-17-23)19-26(33)24-20-30-32-27(24)31(6)25(18-28(32,4)5)22-12-10-9-11-13-22/h9-17,20,25H,7-8,18-19H2,1-6H3
InChIKeyRPJOQSWHDVZRIJ-UHFFFAOYSA-N
MW443.64 g/mol
LogP6.84
Rot. Bonds7

About 3-ethyl-3-(4-methylphenyl)-1-(4,7,7-trimethyl-5-phenyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-3-yl)pentan-1-one

3-ethyl-3-(4-methylphenyl)-1-(4,7,7-trimethyl-5-phenyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-3-yl)pentan-1-one (PubChem CID 160690825) has the molecular formula C29H37N3O and a molecular weight of 443.64 g/mol. Its IUPAC name is 3-ethyl-3-(4-methylphenyl)-1-(4,7,7-trimethyl-5-phenyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-3-yl)pentan-1-one.

Molecular Properties

Compound Name3-ethyl-3-(4-methylphenyl)-1-(4,7,7-trimethyl-5-phenyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-3-yl)pentan-1-one
PubChem CID160690825
Molecular FormulaC29H37N3O
Molecular Weight443.64 g/mol
Exact Mass443.29
IUPAC Name3-ethyl-3-(4-methylphenyl)-1-(4,7,7-trimethyl-5-phenyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-3-yl)pentan-1-one
SMILESCCC(CC)(CC(=O)c1cnn2c1N(C)C(c1ccccc1)CC2(C)C)c1ccc(C)cc1
InChIInChI=1S/C29H37N3O/c1-7-29(8-2,23-16-14-21(3)15-17-23)19-26(33)24-20-30-32-27(24)31(6)25(18-28(32,4)5)22-12-10-9-11-13-22/h9-17,20,25H,7-8,18-19H2,1-6H3
InChIKeyRPJOQSWHDVZRIJ-UHFFFAOYSA-N
XLogP6.84
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.64
LogP ≤ 56.84
H-Bond Donors ≤ 50
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-ethyl-3-(4-methylphenyl)pentan-1-one
CID 147525312
5-ethyl-1-[(5S)-5-ethyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-5-(4-methylphenyl)heptan-1-one
CID 137203696
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
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
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-[(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-[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
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
[3-methyl-3-(4-methylphenyl)butanimidoyl] 7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboximidate
CID 137203768
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
1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(1-ethylcycloheptyl)ethanone
CID 158109165

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-(4-methylphenyl)-1-(4,7,7-trimethyl-5-phenyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-3-yl)pentan-1-one?
The IUPAC name of 3-ethyl-3-(4-methylphenyl)-1-(4,7,7-trimethyl-5-phenyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-3-yl)pentan-1-one (CID 160690825) is 3-ethyl-3-(4-methylphenyl)-1-(4,7,7-trimethyl-5-phenyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-3-yl)pentan-1-one.
What is the SMILES notation for 3-ethyl-3-(4-methylphenyl)-1-(4,7,7-trimethyl-5-phenyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-3-yl)pentan-1-one?
The canonical SMILES for 3-ethyl-3-(4-methylphenyl)-1-(4,7,7-trimethyl-5-phenyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-3-yl)pentan-1-one is CCC(CC)(CC(=O)c1cnn2c1N(C)C(c1ccccc1)CC2(C)C)c1ccc(C)cc1.
What is the InChIKey of 3-ethyl-3-(4-methylphenyl)-1-(4,7,7-trimethyl-5-phenyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-3-yl)pentan-1-one?
The InChIKey is RPJOQSWHDVZRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O/c1-7-29(8-2,23-16-14-21(3)15-17-23)19-26(33)24-20-30-32-27(24)31(6)25(18-28(32,4)5)22-12-10-9-11-13-22/h9-17,20,25H,7-8,18-19H2,1-6H3.
What are the key properties of 3-ethyl-3-(4-methylphenyl)-1-(4,7,7-trimethyl-5-phenyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-3-yl)pentan-1-one?
3-ethyl-3-(4-methylphenyl)-1-(4,7,7-trimethyl-5-phenyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-3-yl)pentan-1-one has a molecular weight of 443.64 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-(4-methylphenyl)-1-(4,7,7-trimethyl-5-phenyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-3-yl)pentan-1-one is sourced from PubChem (CID 160690825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).