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

C19H21F3N4O2 — CID 137067149

IUPAC1-[1-(4-tert-butylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCC(c1ccc(C(C)(C)C)cc1)n1nc(CC(F)(F)F)c2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C19H21F3N4O2/c1-10(11-5-7-12(8-6-11)18(2,3)4)26-15-14(16(27)24-17(28)23-15)13(25-26)9-19(20,21)22/h5-8,10H,9H2,1-4H3,(H2,23,24,27,28)
InChIKeyHDODOVAODMNYPY-UHFFFAOYSA-N
MW394.40 g/mol
LogP3.42
Rot. Bonds3

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

1-[1-(4-tert-butylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (PubChem CID 137067149) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is 1-[1-(4-tert-butylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name1-[1-(4-tert-butylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
PubChem CID137067149
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name1-[1-(4-tert-butylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCC(c1ccc(C(C)(C)C)cc1)n1nc(CC(F)(F)F)c2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C19H21F3N4O2/c1-10(11-5-7-12(8-6-11)18(2,3)4)26-15-14(16(27)24-17(28)23-15)13(25-26)9-19(20,21)22/h5-8,10H,9H2,1-4H3,(H2,23,24,27,28)
InChIKeyHDODOVAODMNYPY-UHFFFAOYSA-N
XLogP3.42
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-methylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137306305
1-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276418
3-propyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 145200338
3-(phenylmethoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276398
1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276294
6-methyl-3-(2,2,2-trifluoroethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106570
1-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276462
3-(hydroxymethyl)-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137067312
1-[1-(4-sulfanylphenyl)ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137316619
3-(fluoromethyl)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137306278
1-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276545
3-(difluoromethyl)-1-[1-(4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137306310

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-tert-butylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The IUPAC name of 1-[1-(4-tert-butylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (CID 137067149) is 1-[1-(4-tert-butylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 1-[1-(4-tert-butylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 1-[1-(4-tert-butylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is CC(c1ccc(C(C)(C)C)cc1)n1nc(CC(F)(F)F)c2c(=O)[nH]c(=O)[nH]c21.
What is the InChIKey of 1-[1-(4-tert-butylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The InChIKey is HDODOVAODMNYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-10(11-5-7-12(8-6-11)18(2,3)4)26-15-14(16(27)24-17(28)23-15)13(25-26)9-19(20,21)22/h5-8,10H,9H2,1-4H3,(H2,23,24,27,28).
What are the key properties of 1-[1-(4-tert-butylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
1-[1-(4-tert-butylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione has a molecular weight of 394.40 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-tert-butylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 137067149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).