6-methyl-1-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C13H6Cl3F3N4O — CID 135402913

IUPAC6-methyl-1-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(C(F)(F)F)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C13H6Cl3F3N4O/c1-4-20-11-8(12(24)21-4)10(13(17,18)19)22-23(11)9-6(15)2-5(14)3-7(9)16/h2-3H,1H3,(H,20,21,24)
InChIKeyQPUJEJNGRQGCRM-UHFFFAOYSA-N
MW397.57 g/mol
LogP4.40
Rot. Bonds1

About 6-methyl-1-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-methyl-1-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402913) has the molecular formula C13H6Cl3F3N4O and a molecular weight of 397.57 g/mol. Its IUPAC name is 6-methyl-1-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-1-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402913
Molecular FormulaC13H6Cl3F3N4O
Molecular Weight397.57 g/mol
Exact Mass395.96
IUPAC Name6-methyl-1-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(C(F)(F)F)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C13H6Cl3F3N4O/c1-4-20-11-8(12(24)21-4)10(13(17,18)19)22-23(11)9-6(15)2-5(14)3-7(9)16/h2-3H,1H3,(H,20,21,24)
InChIKeyQPUJEJNGRQGCRM-UHFFFAOYSA-N
XLogP4.40
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Bay 73-6691
CID 135541419
6-methyl-3-(methylsulfanyl)-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402910
3-ethyl-6-methyl-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402917
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 18b
CID 135402926
6-benzyl-3-ethyl-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402947
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 19d
CID 135402953
6-[(3-aminophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402957
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 19k
CID 135402960
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 19n
CID 135402963
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 19o
CID 135402964
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 24a
CID 135402976
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 24c
CID 135402978

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-1-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402913) is 6-methyl-1-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-1-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-1-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(C(F)(F)F)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1.
What is the InChIKey of 6-methyl-1-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is QPUJEJNGRQGCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3F3N4O/c1-4-20-11-8(12(24)21-4)10(13(17,18)19)22-23(11)9-6(15)2-5(14)3-7(9)16/h2-3H,1H3,(H,20,21,24).
What are the key properties of 6-methyl-1-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-methyl-1-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 397.57 g/mol, XLogP of 4.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).