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

C28H35N3O — CID 147525312

IUPAC1-[(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
SMILESCCC(CC)(CC(=O)c1cnn2c1N[C@@H](c1ccccc1)CC2(C)C)c1ccc(C)cc1
InChIInChI=1S/C28H35N3O/c1-6-28(7-2,22-15-13-20(3)14-16-22)18-25(32)23-19-29-31-26(23)30-24(17-27(31,4)5)21-11-9-8-10-12-21/h8-16,19,24,30H,6-7,17-18H2,1-5H3/t24-/m1/s1
InChIKeyFLZBIHVXPCAMPE-XMMPIXPASA-N
MW429.61 g/mol
LogP6.81
Rot. Bonds7

About 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

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 (PubChem CID 147525312) has the molecular formula C28H35N3O and a molecular weight of 429.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID147525312
Molecular FormulaC28H35N3O
Molecular Weight429.61 g/mol
Exact Mass429.28
IUPAC Name1-[(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
SMILESCCC(CC)(CC(=O)c1cnn2c1N[C@@H](c1ccccc1)CC2(C)C)c1ccc(C)cc1
InChIInChI=1S/C28H35N3O/c1-6-28(7-2,22-15-13-20(3)14-16-22)18-25(32)23-19-29-31-26(23)30-24(17-27(31,4)5)21-11-9-8-10-12-21/h8-16,19,24,30H,6-7,17-18H2,1-5H3/t24-/m1/s1
InChIKeyFLZBIHVXPCAMPE-XMMPIXPASA-N
XLogP6.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
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)-4-methyl-3-(4-methylphenyl)pentan-1-one
CID 159577257
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
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-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-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(1-ethylcycloheptyl)ethanone
CID 158109165
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
[3-methyl-3-(4-methylphenyl)butanimidoyl] 7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboximidate
CID 137203768
3-[4-(4-chlorophenyl)phenyl]-N-[1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]pentan-3-amine
CID 136507301

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)(CC(=O)c1cnn2c1N[C@@H](c1ccccc1)CC2(C)C)c1ccc(C)cc1.
What is the InChIKey of 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?
The InChIKey is FLZBIHVXPCAMPE-XMMPIXPASA-N. The full InChI is InChI=1S/C28H35N3O/c1-6-28(7-2,22-15-13-20(3)14-16-22)18-25(32)23-19-29-31-26(23)30-24(17-27(31,4)5)21-11-9-8-10-12-21/h8-16,19,24,30H,6-7,17-18H2,1-5H3/t24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 429.61 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147525312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).