3-[1-(2,2-dimethylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine

C22H30N4 — CID 142866526

IUPAC3-[1-(2,2-dimethylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
SMILESC=C(c1cnn2c1NC(c1ccccc1)CC2(C)C)N1CCCC1(C)C
InChIInChI=1S/C22H30N4/c1-16(25-13-9-12-21(25,2)3)18-15-23-26-20(18)24-19(14-22(26,4)5)17-10-7-6-8-11-17/h6-8,10-11,15,19,24H,1,9,12-14H2,2-5H3
InChIKeyOGYVYQMKUKSGDG-UHFFFAOYSA-N
MW350.51 g/mol
LogP5.02
Rot. Bonds3

About 3-[1-(2,2-dimethylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine

3-[1-(2,2-dimethylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine (PubChem CID 142866526) has the molecular formula C22H30N4 and a molecular weight of 350.51 g/mol. Its IUPAC name is 3-[1-(2,2-dimethylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-[1-(2,2-dimethylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
PubChem CID142866526
Molecular FormulaC22H30N4
Molecular Weight350.51 g/mol
Exact Mass350.25
IUPAC Name3-[1-(2,2-dimethylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
SMILESC=C(c1cnn2c1NC(c1ccccc1)CC2(C)C)N1CCCC1(C)C
InChIInChI=1S/C22H30N4/c1-16(25-13-9-12-21(25,2)3)18-15-23-26-20(18)24-19(14-22(26,4)5)17-10-7-6-8-11-17/h6-8,10-11,15,19,24H,1,9,12-14H2,2-5H3
InChIKeyOGYVYQMKUKSGDG-UHFFFAOYSA-N
XLogP5.02
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.51
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(1-ethylcycloheptyl)ethanone
CID 158109165
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
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
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-[(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
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
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-N-[3-(4-methylphenyl)pentan-3-yl]-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135464340
[(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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-dimethylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-[1-(2,2-dimethylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine (CID 142866526) is 3-[1-(2,2-dimethylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-[1-(2,2-dimethylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-[1-(2,2-dimethylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine is C=C(c1cnn2c1NC(c1ccccc1)CC2(C)C)N1CCCC1(C)C.
What is the InChIKey of 3-[1-(2,2-dimethylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine?
The InChIKey is OGYVYQMKUKSGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4/c1-16(25-13-9-12-21(25,2)3)18-15-23-26-20(18)24-19(14-22(26,4)5)17-10-7-6-8-11-17/h6-8,10-11,15,19,24H,1,9,12-14H2,2-5H3.
What are the key properties of 3-[1-(2,2-dimethylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine?
3-[1-(2,2-dimethylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine has a molecular weight of 350.51 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-dimethylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 142866526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).