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

C24H34N4 — CID 142866651

IUPAC3-[1-(2-butan-2-ylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
SMILESC=C(c1cnn2c1NC(c1ccccc1)CC2(C)C)N1CCCC1C(C)CC
InChIInChI=1S/C24H34N4/c1-6-17(2)22-13-10-14-27(22)18(3)20-16-25-28-23(20)26-21(15-24(28,4)5)19-11-8-7-9-12-19/h7-9,11-12,16-17,21-22,26H,3,6,10,13-15H2,1-2,4-5H3
InChIKeyKBAHMVZZCUIUPK-UHFFFAOYSA-N
MW378.56 g/mol
LogP5.66
Rot. Bonds5

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

3-[1-(2-butan-2-ylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine (PubChem CID 142866651) has the molecular formula C24H34N4 and a molecular weight of 378.56 g/mol. Its IUPAC name is 3-[1-(2-butan-2-ylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-[1-(2-butan-2-ylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
PubChem CID142866651
Molecular FormulaC24H34N4
Molecular Weight378.56 g/mol
Exact Mass378.28
IUPAC Name3-[1-(2-butan-2-ylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
SMILESC=C(c1cnn2c1NC(c1ccccc1)CC2(C)C)N1CCCC1C(C)CC
InChIInChI=1S/C24H34N4/c1-6-17(2)22-13-10-14-27(22)18(3)20-16-25-28-23(20)26-21(15-24(28,4)5)19-11-8-7-9-12-19/h7-9,11-12,16-17,21-22,26H,3,6,10,13-15H2,1-2,4-5H3
InChIKeyKBAHMVZZCUIUPK-UHFFFAOYSA-N
XLogP5.66
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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)-2-(1-ethylcycloheptyl)ethanone
CID 158109165
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)-4-methyl-3-(4-methylphenyl)pentan-1-one
CID 159577257
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-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)-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-N-[3-(4-methylphenyl)pentan-3-yl]-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135464340
7,7-dimethyl-5-phenyl-N-[1-(5,6,7,8-tetrahydroheptalen-1-yl)propyl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 142866508
(5R)-N-[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-(4-ethylphenyl)-1-oxobutan-2-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146417677
(5R)-N-[2-(4-ethylphenyl)-1-(methylamino)-1-oxobutan-2-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 142462296

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-butan-2-ylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 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) is 3-[1-(2-butan-2-ylpyrrolidin-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-butan-2-ylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-[1-(2-butan-2-ylpyrrolidin-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)N1CCCC1C(C)CC.
What is the InChIKey of 3-[1-(2-butan-2-ylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine?
The InChIKey is KBAHMVZZCUIUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4/c1-6-17(2)22-13-10-14-27(22)18(3)20-16-25-28-23(20)26-21(15-24(28,4)5)19-11-8-7-9-12-19/h7-9,11-12,16-17,21-22,26H,3,6,10,13-15H2,1-2,4-5H3.
What are the key properties of 3-[1-(2-butan-2-ylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine?
3-[1-(2-butan-2-ylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine has a molecular weight of 378.56 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-butan-2-ylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 142866651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).