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

C14H16F3N5O — CID 135944582

IUPAC6-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCn1nccc1CN1CCc2nc(C(F)(F)F)[nH]c(=O)c2C1
InChIInChI=1S/C14H16F3N5O/c1-2-22-9(3-5-18-22)7-21-6-4-11-10(8-21)12(23)20-13(19-11)14(15,16)17/h3,5H,2,4,6-8H2,1H3,(H,19,20,23)
InChIKeyCNADGTUJIPDFNT-UHFFFAOYSA-N
MW327.31 g/mol
LogP1.56
Rot. Bonds3

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

6-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944582) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is 6-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135944582
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC Name6-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCn1nccc1CN1CCc2nc(C(F)(F)F)[nH]c(=O)c2C1
InChIInChI=1S/C14H16F3N5O/c1-2-22-9(3-5-18-22)7-21-6-4-11-10(8-21)12(23)20-13(19-11)14(15,16)17/h3,5H,2,4,6-8H2,1H3,(H,19,20,23)
InChIKeyCNADGTUJIPDFNT-UHFFFAOYSA-N
XLogP1.56
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-(1-ethyl-1H-pyrazole-5-carbonyl)-8-fluoro-3,4-dihydro-1H-dipyrido[1,2-a:4',3'-d]pyrimidin-11(2H)-one
CID 91632590
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
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

Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944582) is 6-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCn1nccc1CN1CCc2nc(C(F)(F)F)[nH]c(=O)c2C1.
What is the InChIKey of 6-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is CNADGTUJIPDFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O/c1-2-22-9(3-5-18-22)7-21-6-4-11-10(8-21)12(23)20-13(19-11)14(15,16)17/h3,5H,2,4,6-8H2,1H3,(H,19,20,23).
What are the key properties of 6-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 327.31 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).