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

C20H20F3N5O — CID 135861714

IUPAC6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCc2nc(C(F)(F)F)[nH]c(=O)c2C1
InChIInChI=1S/C20H20F3N5O/c1-12-15(13(2)28(26-12)14-6-4-3-5-7-14)10-27-9-8-17-16(11-27)18(29)25-19(24-17)20(21,22)23/h3-7H,8-11H2,1-2H3,(H,24,25,29)
InChIKeyIRLGJMZVIJHTEN-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.15
Rot. Bonds3

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

6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861714) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is 6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135861714
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCc2nc(C(F)(F)F)[nH]c(=O)c2C1
InChIInChI=1S/C20H20F3N5O/c1-12-15(13(2)28(26-12)14-6-4-3-5-7-14)10-27-9-8-17-16(11-27)18(29)25-19(24-17)20(21,22)23/h3-7H,8-11H2,1-2H3,(H,24,25,29)
InChIKeyIRLGJMZVIJHTEN-UHFFFAOYSA-N
XLogP3.15
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861711
6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861712
6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861710
6-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944282
2-tert-butyl-6-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942823
methyl 5-chloro-4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-phenylpyrazole-3-carboxylate
CID 135942804
6-[(2-fluoro-4-methyl-3-pyridinyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916290
6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947515
6-(pyridin-2-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916430
6-[(2-bromophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917390
6-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862048
6-[(3,4-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918407

Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861714) is 6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1nn(-c2ccccc2)c(C)c1CN1CCc2nc(C(F)(F)F)[nH]c(=O)c2C1.
What is the InChIKey of 6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is IRLGJMZVIJHTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-12-15(13(2)28(26-12)14-6-4-3-5-7-14)10-27-9-8-17-16(11-27)18(29)25-19(24-17)20(21,22)23/h3-7H,8-11H2,1-2H3,(H,24,25,29).
What are the key properties of 6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 403.41 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).