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

C29H36ClN3O — CID 159619425

IUPAC1-[(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
SMILESCCC(CC)(CC(=O)c1c(C)nn2c1N[C@H](c1ccccc1Cl)CC2(C)C)c1ccc(C)cc1
InChIInChI=1S/C29H36ClN3O/c1-7-29(8-2,21-15-13-19(3)14-16-21)18-25(34)26-20(4)32-33-27(26)31-24(17-28(33,5)6)22-11-9-10-12-23(22)30/h9-16,24,31H,7-8,17-18H2,1-6H3/t24-/m0/s1
InChIKeyMNRXOMDWZOJDOG-DEOSSOPVSA-N
MW478.08 g/mol
LogP7.78
Rot. Bonds7

About 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

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 (PubChem CID 159619425) has the molecular formula C29H36ClN3O and a molecular weight of 478.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID159619425
Molecular FormulaC29H36ClN3O
Molecular Weight478.08 g/mol
Exact Mass477.25
IUPAC Name1-[(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
SMILESCCC(CC)(CC(=O)c1c(C)nn2c1N[C@H](c1ccccc1Cl)CC2(C)C)c1ccc(C)cc1
InChIInChI=1S/C29H36ClN3O/c1-7-29(8-2,21-15-13-19(3)14-16-21)18-25(34)26-20(4)32-33-27(26)31-24(17-28(33,5)6)22-11-9-10-12-23(22)30/h9-16,24,31H,7-8,17-18H2,1-6H3/t24-/m0/s1
InChIKeyMNRXOMDWZOJDOG-DEOSSOPVSA-N
XLogP7.78
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.08
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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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
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
5-(2-chlorophenyl)-2,7,7-trimethyl-4-[3-(4-methylphenyl)pentan-3-yl]-5,6-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 141251804
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
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
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
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-[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-3,3-diethylhexan-1-one
CID 147138858
N-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide
CID 135970586
[3-methyl-3-(4-methylphenyl)butanimidoyl] 7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboximidate
CID 137203768
diethyl 2-(2-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 12641252

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)(CC(=O)c1c(C)nn2c1N[C@H](c1ccccc1Cl)CC2(C)C)c1ccc(C)cc1.
What is the InChIKey of 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?
The InChIKey is MNRXOMDWZOJDOG-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H36ClN3O/c1-7-29(8-2,21-15-13-19(3)14-16-21)18-25(34)26-20(4)32-33-27(26)31-24(17-28(33,5)6)22-11-9-10-12-23(22)30/h9-16,24,31H,7-8,17-18H2,1-6H3/t24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 478.08 g/mol, XLogP of 7.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159619425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).