1-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

C18H18F4N4O2 — CID 137276462

IUPAC1-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCC(C)(C)[C@H](c1ccc(C(F)(F)F)cc1)n1nc(CF)c2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C18H18F4N4O2/c1-17(2,3)13(9-4-6-10(7-5-9)18(20,21)22)26-14-12(11(8-19)25-26)15(27)24-16(28)23-14/h4-7,13H,8H2,1-3H3,(H2,23,24,27,28)/t13-/m0/s1
InChIKeyOIKOPHLMJFNMRR-ZDUSSCGKSA-N
MW398.36 g/mol
LogP3.54
Rot. Bonds3

About 1-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

1-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (PubChem CID 137276462) has the molecular formula C18H18F4N4O2 and a molecular weight of 398.36 g/mol. Its IUPAC name is 1-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name1-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
PubChem CID137276462
Molecular FormulaC18H18F4N4O2
Molecular Weight398.36 g/mol
Exact Mass398.14
IUPAC Name1-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCC(C)(C)[C@H](c1ccc(C(F)(F)F)cc1)n1nc(CF)c2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C18H18F4N4O2/c1-17(2,3)13(9-4-6-10(7-5-9)18(20,21)22)26-14-12(11(8-19)25-26)15(27)24-16(28)23-14/h4-7,13H,8H2,1-3H3,(H2,23,24,27,28)/t13-/m0/s1
InChIKeyOIKOPHLMJFNMRR-ZDUSSCGKSA-N
XLogP3.54
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,2,2-trifluoroethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
CID 135567410
3-(hydroxymethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
CID 135567411
7-[2-(Prop-2-enoylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983736
2-(4-Methylphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983740
(11R)-5-benzyl-4,8-dimethyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
CID 10640686
2,7,7-trimethyl-N-[3-(4-methylphenyl)pentan-3-yl]-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride
CID 136030615
(5S)-2,7,7-trimethyl-N-[3-(4-methylphenyl)pentan-3-yl]-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride
CID 136141564
(5R)-N-[3-(4-ethylphenyl)pentan-3-yl]-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride
CID 136188837
(5R)-2,7,7-trimethyl-N-[3-(4-methylphenyl)pentan-3-yl]-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride
CID 136192901
3,6-dimethyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 137106566
US10138229, Example 128
CID 89969023
N-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 659612

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The IUPAC name of 1-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (CID 137276462) is 1-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 1-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 1-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is CC(C)(C)[C@H](c1ccc(C(F)(F)F)cc1)n1nc(CF)c2c(=O)[nH]c(=O)[nH]c21.
What is the InChIKey of 1-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The InChIKey is OIKOPHLMJFNMRR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18F4N4O2/c1-17(2,3)13(9-4-6-10(7-5-9)18(20,21)22)26-14-12(11(8-19)25-26)15(27)24-16(28)23-14/h4-7,13H,8H2,1-3H3,(H2,23,24,27,28)/t13-/m0/s1.
What are the key properties of 1-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
1-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione has a molecular weight of 398.36 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 137276462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).