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

C13H14F3N5O — CID 135862454

IUPAC6-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1cc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)n[nH]1
InChIInChI=1S/C13H14F3N5O/c1-7-4-8(20-19-7)5-21-3-2-10-9(6-21)11(22)18-12(17-10)13(14,15)16/h4H,2-3,5-6H2,1H3,(H,19,20)(H,17,18,22)
InChIKeyXUKNHTLQQFKJID-UHFFFAOYSA-N
MW313.28 g/mol
LogP1.38
Rot. Bonds2

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

6-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135862454) has the molecular formula C13H14F3N5O and a molecular weight of 313.28 g/mol. Its IUPAC name is 6-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135862454
Molecular FormulaC13H14F3N5O
Molecular Weight313.28 g/mol
Exact Mass313.12
IUPAC Name6-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1cc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)n[nH]1
InChIInChI=1S/C13H14F3N5O/c1-7-4-8(20-19-7)5-21-3-2-10-9(6-21)11(22)18-12(17-10)13(14,15)16/h4H,2-3,5-6H2,1H3,(H,19,20)(H,17,18,22)
InChIKeyXUKNHTLQQFKJID-UHFFFAOYSA-N
XLogP1.38
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135862454) is 6-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1cc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)n[nH]1.
What is the InChIKey of 6-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is XUKNHTLQQFKJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O/c1-7-4-8(20-19-7)5-21-3-2-10-9(6-21)11(22)18-12(17-10)13(14,15)16/h4H,2-3,5-6H2,1H3,(H,19,20)(H,17,18,22).
What are the key properties of 6-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 313.28 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135862454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).