1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C19H20F4N4O — CID 137106479

IUPAC1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(CF)nn2C(c2ccc(C(F)(F)F)cc2)C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C19H20F4N4O/c1-10-24-16-14(17(28)25-10)13(9-20)26-27(16)15(18(2,3)4)11-5-7-12(8-6-11)19(21,22)23/h5-8,15H,9H2,1-4H3,(H,24,25,28)
InChIKeyKULVGIZFGIMMCB-UHFFFAOYSA-N
MW396.39 g/mol
LogP4.55
Rot. Bonds3

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

1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137106479) has the molecular formula C19H20F4N4O and a molecular weight of 396.39 g/mol. Its IUPAC name is 1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137106479
Molecular FormulaC19H20F4N4O
Molecular Weight396.39 g/mol
Exact Mass396.16
IUPAC Name1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(CF)nn2C(c2ccc(C(F)(F)F)cc2)C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C19H20F4N4O/c1-10-24-16-14(17(28)25-10)13(9-20)26-27(16)15(18(2,3)4)11-5-7-12(8-6-11)19(21,22)23/h5-8,15H,9H2,1-4H3,(H,24,25,28)
InChIKeyKULVGIZFGIMMCB-UHFFFAOYSA-N
XLogP4.55
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137106479) is 1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(CF)nn2C(c2ccc(C(F)(F)F)cc2)C(C)(C)C)c(=O)[nH]1.
What is the InChIKey of 1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KULVGIZFGIMMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N4O/c1-10-24-16-14(17(28)25-10)13(9-20)26-27(16)15(18(2,3)4)11-5-7-12(8-6-11)19(21,22)23/h5-8,15H,9H2,1-4H3,(H,24,25,28).
What are the key properties of 1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 396.39 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137106479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).