3,6-dimethyl-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C14H13F3N6O — CID 145199278

IUPAC3,6-dimethyl-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(C)nn2C(C)c2ccc(C(F)(F)F)nn2)c(=O)[nH]1
InChIInChI=1S/C14H13F3N6O/c1-6-11-12(18-8(3)19-13(11)24)23(22-6)7(2)9-4-5-10(21-20-9)14(15,16)17/h4-5,7H,1-3H3,(H,18,19,24)
InChIKeyRFKRPDXKWRNASN-UHFFFAOYSA-N
MW338.29 g/mol
LogP2.15
Rot. Bonds2

About 3,6-dimethyl-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

3,6-dimethyl-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 145199278) has the molecular formula C14H13F3N6O and a molecular weight of 338.29 g/mol. Its IUPAC name is 3,6-dimethyl-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3,6-dimethyl-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID145199278
Molecular FormulaC14H13F3N6O
Molecular Weight338.29 g/mol
Exact Mass338.11
IUPAC Name3,6-dimethyl-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(C)nn2C(C)c2ccc(C(F)(F)F)nn2)c(=O)[nH]1
InChIInChI=1S/C14H13F3N6O/c1-6-11-12(18-8(3)19-13(11)24)23(22-6)7(2)9-4-5-10(21-20-9)14(15,16)17/h4-5,7H,1-3H3,(H,18,19,24)
InChIKeyRFKRPDXKWRNASN-UHFFFAOYSA-N
XLogP2.15
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,6-dimethyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106566
1-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106550
3-cyclopropyl-6-methyl-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;3-cyclopropyl-6-methyl-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 162100472
3-cyclopropyl-6-methyl-1-[1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137289651
3-cyclopentyl-6-methyl-1-[1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137304576
6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde
CID 137106435
3-ethyl-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137277590
methyl 6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylate
CID 137106411
6-methyl-3-(2,2,2-trifluoroethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106570
6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
CID 137106438
1-[1-(6-cyclopropyl-3-pyridinyl)ethyl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137289719
3-(2-hydroxypropan-2-yl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106894

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3,6-dimethyl-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 145199278) is 3,6-dimethyl-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3,6-dimethyl-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3,6-dimethyl-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(C)nn2C(C)c2ccc(C(F)(F)F)nn2)c(=O)[nH]1.
What is the InChIKey of 3,6-dimethyl-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is RFKRPDXKWRNASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N6O/c1-6-11-12(18-8(3)19-13(11)24)23(22-6)7(2)9-4-5-10(21-20-9)14(15,16)17/h4-5,7H,1-3H3,(H,18,19,24).
What are the key properties of 3,6-dimethyl-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3,6-dimethyl-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 338.29 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 145199278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).