3-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(2-fluoroethyl)-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C20H25FN4O — CID 137305672

IUPAC3-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(2-fluoroethyl)-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2c([C@H](C)c3ccc(C(C)(C)C)cc3)nn(CCF)c2c(=O)[nH]1
InChIInChI=1S/C20H25FN4O/c1-12(14-6-8-15(9-7-14)20(3,4)5)16-17-18(25(24-16)11-10-21)19(26)23-13(2)22-17/h6-9,12H,10-11H2,1-5H3,(H,22,23,26)/t12-/m1/s1
InChIKeyBJQIRHYYUPTLHG-GFCCVEGCSA-N
MW356.45 g/mol
LogP3.85
Rot. Bonds4

About 3-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(2-fluoroethyl)-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

3-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(2-fluoroethyl)-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 137305672) has the molecular formula C20H25FN4O and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(2-fluoroethyl)-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(2-fluoroethyl)-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID137305672
Molecular FormulaC20H25FN4O
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC Name3-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(2-fluoroethyl)-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2c([C@H](C)c3ccc(C(C)(C)C)cc3)nn(CCF)c2c(=O)[nH]1
InChIInChI=1S/C20H25FN4O/c1-12(14-6-8-15(9-7-14)20(3,4)5)16-17-18(25(24-16)11-10-21)19(26)23-13(2)22-17/h6-9,12H,10-11H2,1-5H3,(H,22,23,26)/t12-/m1/s1
InChIKeyBJQIRHYYUPTLHG-GFCCVEGCSA-N
XLogP3.85
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluoroethyl)-3-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 137305682
5-(4-Amino-phenyl)-1,3-dimethyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135626433
5-Benzyl-1-ethyl-3-methyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135626435
1-Ethyl-3-methyl-5-phenyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135626436
1,3-Dimethyl-5-p-tolyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135626444
5-Methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 137157959
5-methyl-1-(2,2,2-trifluoroethyl)-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 137157979
5-methyl-1-(2,2,2-trifluoroethyl)-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 137157981
5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-(3,3,3-trifluoropropyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 137157982
5-methyl-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-(3,3,3-trifluoropropyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 137157983
1,5-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 137157984
5-methyl-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 137157994

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(2-fluoroethyl)-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(2-fluoroethyl)-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 137305672) is 3-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(2-fluoroethyl)-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(2-fluoroethyl)-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(2-fluoroethyl)-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is Cc1nc2c([C@H](C)c3ccc(C(C)(C)C)cc3)nn(CCF)c2c(=O)[nH]1.
What is the InChIKey of 3-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(2-fluoroethyl)-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is BJQIRHYYUPTLHG-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-12(14-6-8-15(9-7-14)20(3,4)5)16-17-18(25(24-16)11-10-21)19(26)23-13(2)22-17/h6-9,12H,10-11H2,1-5H3,(H,22,23,26)/t12-/m1/s1.
What are the key properties of 3-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(2-fluoroethyl)-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
3-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(2-fluoroethyl)-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 356.45 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(2-fluoroethyl)-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 137305672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).