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

C27H33N3O — CID 159577257

IUPAC1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-4-methyl-3-(4-methylphenyl)pentan-1-one
SMILESCc1ccc(C(CC(=O)c2cnn3c2NC(c2ccccc2)CC3(C)C)C(C)C)cc1
InChIInChI=1S/C27H33N3O/c1-18(2)22(20-13-11-19(3)12-14-20)15-25(31)23-17-28-30-26(23)29-24(16-27(30,4)5)21-9-7-6-8-10-21/h6-14,17-18,22,24,29H,15-16H2,1-5H3
InChIKeyMIOIGVHJWPWHOA-UHFFFAOYSA-N
MW415.58 g/mol
LogP6.50
Rot. Bonds6

About 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

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 (PubChem CID 159577257) has the molecular formula C27H33N3O and a molecular weight of 415.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-4-methyl-3-(4-methylphenyl)pentan-1-one
PubChem CID159577257
Molecular FormulaC27H33N3O
Molecular Weight415.58 g/mol
Exact Mass415.26
IUPAC Name1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-4-methyl-3-(4-methylphenyl)pentan-1-one
SMILESCc1ccc(C(CC(=O)c2cnn3c2NC(c2ccccc2)CC3(C)C)C(C)C)cc1
InChIInChI=1S/C27H33N3O/c1-18(2)22(20-13-11-19(3)12-14-20)15-25(31)23-17-28-30-26(23)29-24(16-27(30,4)5)21-9-7-6-8-10-21/h6-14,17-18,22,24,29H,15-16H2,1-5H3
InChIKeyMIOIGVHJWPWHOA-UHFFFAOYSA-N
XLogP6.50
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 56.50
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-ethyl-3-(4-methylphenyl)pentan-1-one
CID 147525312
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
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
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
[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-[1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 146417662
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
3-[1-(2-butan-2-ylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
CID 142866651
[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
3-[1-(2,2-dimethylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
CID 142866526
1-[7,7-dimethyl-5-(5-methyl-1,3-thiazol-2-yl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-3-ethylpentan-1-one
CID 161478120

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(CC(=O)c2cnn3c2NC(c2ccccc2)CC3(C)C)C(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is MIOIGVHJWPWHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O/c1-18(2)22(20-13-11-19(3)12-14-20)15-25(31)23-17-28-30-26(23)29-24(16-27(30,4)5)21-9-7-6-8-10-21/h6-14,17-18,22,24,29H,15-16H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 415.58 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159577257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).