6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C18H24F3N5O — CID 135862114

IUPAC6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nn(C(C)(C)C)c(C)c1CN1CCc2nc(C(F)(F)F)[nH]c(=O)c2C1
InChIInChI=1S/C18H24F3N5O/c1-10-12(11(2)26(24-10)17(3,4)5)8-25-7-6-14-13(9-25)15(27)23-16(22-14)18(19,20)21/h6-9H2,1-5H3,(H,22,23,27)
InChIKeyAWIIBJTUNWTRNS-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.92
Rot. Bonds2

About 6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135862114) has the molecular formula C18H24F3N5O and a molecular weight of 383.42 g/mol. Its IUPAC name is 6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135862114
Molecular FormulaC18H24F3N5O
Molecular Weight383.42 g/mol
Exact Mass383.19
IUPAC Name6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nn(C(C)(C)C)c(C)c1CN1CCc2nc(C(F)(F)F)[nH]c(=O)c2C1
InChIInChI=1S/C18H24F3N5O/c1-10-12(11(2)26(24-10)17(3,4)5)8-25-7-6-14-13(9-25)15(27)23-16(22-14)18(19,20)21/h6-9H2,1-5H3,(H,22,23,27)
InChIKeyAWIIBJTUNWTRNS-UHFFFAOYSA-N
XLogP2.92
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[3,5-dimethyl-1-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]-4-methyl-1H-pyrimidin-6-one
CID 137049228
6-[(5-Chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861854
2-(Trifluoromethyl)-6-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862434
6-[(1,3-Dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862474
6-[(1-Ethyl-5-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943522
6-[(1-Ethyl-3-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943542
6-[(2,5-Dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944062
6-[(3-Methyl-1-propylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944322
6-[(5-Methyl-1-propylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944342
6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944622
6-[(1,5-Dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946122
5-fluoro-4-methyl-2-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136238500

Frequently Asked Questions

What is the IUPAC name of 6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135862114) is 6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1nn(C(C)(C)C)c(C)c1CN1CCc2nc(C(F)(F)F)[nH]c(=O)c2C1.
What is the InChIKey of 6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is AWIIBJTUNWTRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5O/c1-10-12(11(2)26(24-10)17(3,4)5)8-25-7-6-14-13(9-25)15(27)23-16(22-14)18(19,20)21/h6-9H2,1-5H3,(H,22,23,27).
What are the key properties of 6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 383.42 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135862114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).