3-(2,2,2-trifluoroethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

C16H12F6N4O2 — CID 135567410

IUPAC3-(2,2,2-trifluoroethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1)n1nc(CC(F)(F)F)c2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C16H12F6N4O2/c1-7(8-2-4-9(5-3-8)16(20,21)22)26-12-11(13(27)24-14(28)23-12)10(25-26)6-15(17,18)19/h2-5,7H,6H2,1H3,(H2,23,24,27,28)/t7-/m0/s1
InChIKeyOQMRFLKHFNZIRH-ZETCQYMHSA-N
MW406.29 g/mol
LogP3.15
Rot. Bonds3

About 3-(2,2,2-trifluoroethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

3-(2,2,2-trifluoroethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (PubChem CID 135567410) has the molecular formula C16H12F6N4O2 and a molecular weight of 406.29 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
PubChem CID135567410
Molecular FormulaC16H12F6N4O2
Molecular Weight406.29 g/mol
Exact Mass406.09
IUPAC Name3-(2,2,2-trifluoroethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1)n1nc(CC(F)(F)F)c2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C16H12F6N4O2/c1-7(8-2-4-9(5-3-8)16(20,21)22)26-12-11(13(27)24-14(28)23-12)10(25-26)6-15(17,18)19/h2-5,7H,6H2,1H3,(H2,23,24,27,28)/t7-/m0/s1
InChIKeyOQMRFLKHFNZIRH-ZETCQYMHSA-N
XLogP3.15
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.29
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
5-Benzyl-4,8,11,11-tetramethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
CID 9883678
(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)-N-[3-(4-acetylphenyl)pentan-3-yl]-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136188838
(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
2-(4-Fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983741
3,6-dimethyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 137106566

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The IUPAC name of 3-(2,2,2-trifluoroethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (CID 135567410) is 3-(2,2,2-trifluoroethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 3-(2,2,2-trifluoroethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 3-(2,2,2-trifluoroethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is C[C@@H](c1ccc(C(F)(F)F)cc1)n1nc(CC(F)(F)F)c2c(=O)[nH]c(=O)[nH]c21.
What is the InChIKey of 3-(2,2,2-trifluoroethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The InChIKey is OQMRFLKHFNZIRH-ZETCQYMHSA-N. The full InChI is InChI=1S/C16H12F6N4O2/c1-7(8-2-4-9(5-3-8)16(20,21)22)26-12-11(13(27)24-14(28)23-12)10(25-26)6-15(17,18)19/h2-5,7H,6H2,1H3,(H2,23,24,27,28)/t7-/m0/s1.
What are the key properties of 3-(2,2,2-trifluoroethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
3-(2,2,2-trifluoroethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione has a molecular weight of 406.29 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 135567410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).