5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one

C23H16F3N5O2S — CID 112816034

IUPAC5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1cccc(-c2nc(Cn3cnc4c(cnn4-c4cccc(C(F)(F)F)c4)c3=O)cs2)c1
InChIInChI=1S/C23H16F3N5O2S/c1-33-18-7-2-4-14(8-18)21-29-16(12-34-21)11-30-13-27-20-19(22(30)32)10-28-31(20)17-6-3-5-15(9-17)23(24,25)26/h2-10,12-13H,11H2,1H3
InChIKeyDQEWYNGHYLBTLC-UHFFFAOYSA-N
MW483.48 g/mol
LogP4.78
Rot. Bonds5

About 5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one

5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 112816034) has the molecular formula C23H16F3N5O2S and a molecular weight of 483.48 g/mol. Its IUPAC name is 5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID112816034
Molecular FormulaC23H16F3N5O2S
Molecular Weight483.48 g/mol
Exact Mass483.10
IUPAC Name5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1cccc(-c2nc(Cn3cnc4c(cnn4-c4cccc(C(F)(F)F)c4)c3=O)cs2)c1
InChIInChI=1S/C23H16F3N5O2S/c1-33-18-7-2-4-14(8-18)21-29-16(12-34-21)11-30-13-27-20-19(22(30)32)10-28-31(20)17-6-3-5-15(9-17)23(24,25)26/h2-10,12-13H,11H2,1H3
InChIKeyDQEWYNGHYLBTLC-UHFFFAOYSA-N
XLogP4.78
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 112816034) is 5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is COc1cccc(-c2nc(Cn3cnc4c(cnn4-c4cccc(C(F)(F)F)c4)c3=O)cs2)c1.
What is the InChIKey of 5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is DQEWYNGHYLBTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O2S/c1-33-18-7-2-4-14(8-18)21-29-16(12-34-21)11-30-13-27-20-19(22(30)32)10-28-31(20)17-6-3-5-15(9-17)23(24,25)26/h2-10,12-13H,11H2,1H3.
What are the key properties of 5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 483.48 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 112816034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).