1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(1-ethylcycloheptyl)ethanone

C25H35N3O — CID 158109165

IUPAC1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(1-ethylcycloheptyl)ethanone
SMILESCCC1(CC(=O)c2cnn3c2NC(c2ccccc2)CC3(C)C)CCCCCC1
InChIInChI=1S/C25H35N3O/c1-4-25(14-10-5-6-11-15-25)17-22(29)20-18-26-28-23(20)27-21(16-24(28,2)3)19-12-8-7-9-13-19/h7-9,12-13,18,21,27H,4-6,10-11,14-17H2,1-3H3
InChIKeyFQFBDOUVFBURIS-UHFFFAOYSA-N
MW393.58 g/mol
LogP6.50
Rot. Bonds5

About 1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(1-ethylcycloheptyl)ethanone

1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(1-ethylcycloheptyl)ethanone (PubChem CID 158109165) has the molecular formula C25H35N3O and a molecular weight of 393.58 g/mol. Its IUPAC name is 1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(1-ethylcycloheptyl)ethanone.

Molecular Properties

Compound Name1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(1-ethylcycloheptyl)ethanone
PubChem CID158109165
Molecular FormulaC25H35N3O
Molecular Weight393.58 g/mol
Exact Mass393.28
IUPAC Name1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(1-ethylcycloheptyl)ethanone
SMILESCCC1(CC(=O)c2cnn3c2NC(c2ccccc2)CC3(C)C)CCCCCC1
InChIInChI=1S/C25H35N3O/c1-4-25(14-10-5-6-11-15-25)17-22(29)20-18-26-28-23(20)27-21(16-24(28,2)3)19-12-8-7-9-13-19/h7-9,12-13,18,21,27H,4-6,10-11,14-17H2,1-3H3
InChIKeyFQFBDOUVFBURIS-UHFFFAOYSA-N
XLogP6.50
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.58
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(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)-3-methyl-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 160957302
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-(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-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-4-methyl-3-(4-methylphenyl)pentan-1-one
CID 159577257
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
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-[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
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
7,7-dimethyl-5-phenyl-N-[11-[4-(trifluoromethyl)phenyl]-11-bicyclo[4.4.1]undecanyl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136631813
1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-4-piperidin-1-ylbutan-1-one
CID 158996612

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)-2-(1-ethylcycloheptyl)ethanone?
The IUPAC name of 1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(1-ethylcycloheptyl)ethanone (CID 158109165) is 1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(1-ethylcycloheptyl)ethanone.
What is the SMILES notation for 1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(1-ethylcycloheptyl)ethanone?
The canonical SMILES for 1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(1-ethylcycloheptyl)ethanone is CCC1(CC(=O)c2cnn3c2NC(c2ccccc2)CC3(C)C)CCCCCC1.
What is the InChIKey of 1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(1-ethylcycloheptyl)ethanone?
The InChIKey is FQFBDOUVFBURIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O/c1-4-25(14-10-5-6-11-15-25)17-22(29)20-18-26-28-23(20)27-21(16-24(28,2)3)19-12-8-7-9-13-19/h7-9,12-13,18,21,27H,4-6,10-11,14-17H2,1-3H3.
What are the key properties of 1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(1-ethylcycloheptyl)ethanone?
1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(1-ethylcycloheptyl)ethanone has a molecular weight of 393.58 g/mol, XLogP of 6.50, 5 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)-2-(1-ethylcycloheptyl)ethanone is sourced from PubChem (CID 158109165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).