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

C22H19F3N4O3 — CID 137276398

IUPAC3-(phenylmethoxymethyl)-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(COCc2ccccc2)c2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C22H19F3N4O3/c1-13(15-7-9-16(10-8-15)22(23,24)25)29-19-18(20(30)27-21(31)26-19)17(28-29)12-32-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H2,26,27,30,31)/t13-/m0/s1
InChIKeyLKWBCWYEVMZXIH-ZDUSSCGKSA-N
MW444.41 g/mol
LogP3.76
Rot. Bonds6

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

3-(phenylmethoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (PubChem CID 137276398) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is 3-(phenylmethoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name3-(phenylmethoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
PubChem CID137276398
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Name3-(phenylmethoxymethyl)-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(COCc2ccccc2)c2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C22H19F3N4O3/c1-13(15-7-9-16(10-8-15)22(23,24)25)29-19-18(20(30)27-21(31)26-19)17(28-29)12-32-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H2,26,27,30,31)/t13-/m0/s1
InChIKeyLKWBCWYEVMZXIH-ZDUSSCGKSA-N
XLogP3.76
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-propyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 145200338
1-[1-(4-tert-butylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137067149
1-[1-(4-methylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137306305
3-(hydroxymethyl)-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137067312
1-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276462
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
6-amino-1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(phenylmethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276504
1-[1-(4-sulfanylphenyl)ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137316619
1-[cyclopropen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 162618613
3-(hydroxymethyl)-1-[(R)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137067310
3-(phenylmethoxymethyl)-6-[(E)-2-pyrimidin-2-ylethenyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 154928990
1-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276545

Frequently Asked Questions

What is the IUPAC name of 3-(phenylmethoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The IUPAC name of 3-(phenylmethoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (CID 137276398) is 3-(phenylmethoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 3-(phenylmethoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 3-(phenylmethoxymethyl)-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(COCc2ccccc2)c2c(=O)[nH]c(=O)[nH]c21.
What is the InChIKey of 3-(phenylmethoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The InChIKey is LKWBCWYEVMZXIH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-13(15-7-9-16(10-8-15)22(23,24)25)29-19-18(20(30)27-21(31)26-19)17(28-29)12-32-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H2,26,27,30,31)/t13-/m0/s1.
What are the key properties of 3-(phenylmethoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
3-(phenylmethoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione has a molecular weight of 444.41 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylmethoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 137276398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).