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

C13H14F3N5O — CID 135944822

IUPAC6-[(1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCn1ccc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)n1
InChIInChI=1S/C13H14F3N5O/c1-20-4-2-8(19-20)6-21-5-3-10-9(7-21)11(22)18-12(17-10)13(14,15)16/h2,4H,3,5-7H2,1H3,(H,17,18,22)
InChIKeyFBAOSGYWMUCUGZ-UHFFFAOYSA-N
MW313.28 g/mol
LogP1.08
Rot. Bonds2

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

6-[(1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944822) has the molecular formula C13H14F3N5O and a molecular weight of 313.28 g/mol. Its IUPAC name is 6-[(1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135944822
Molecular FormulaC13H14F3N5O
Molecular Weight313.28 g/mol
Exact Mass313.12
IUPAC Name6-[(1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCn1ccc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)n1
InChIInChI=1S/C13H14F3N5O/c1-20-4-2-8(19-20)6-21-5-3-10-9(7-21)11(22)18-12(17-10)13(14,15)16/h2,4H,3,5-7H2,1H3,(H,17,18,22)
InChIKeyFBAOSGYWMUCUGZ-UHFFFAOYSA-N
XLogP1.08
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-2-oxo-N-{2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-1,2-dihydropyridine-3-carboxamide
CID 71808010
7-Methyl-4-oxo-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrido[1,2-a]pyrimidine-6-carboxamide
CID 122630850
N-ethyl-7-methyl-4-oxo-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrido[1,2-a]pyrimidine-6-carboxamide
CID 134489495
3-[2-[[3-[Difluoro(phosphanyl)methyl]pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile
CID 146186625
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 17509197
6-[(4-Chloro-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862054
6-[(1,3-Dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862474
6-[(1-Methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942504
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-[(1-Ethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943562
6-[(2,5-Dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944062

Frequently Asked Questions

What is the IUPAC name of 6-[(1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944822) is 6-[(1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cn1ccc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)n1.
What is the InChIKey of 6-[(1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is FBAOSGYWMUCUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O/c1-20-4-2-8(19-20)6-21-5-3-10-9(7-21)11(22)18-12(17-10)13(14,15)16/h2,4H,3,5-7H2,1H3,(H,17,18,22).
What are the key properties of 6-[(1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(1-methylpyrazol-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 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).