methyl 5-chloro-4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-phenylpyrazole-3-carboxylate

C20H17ClF3N5O3 — CID 135942804

IUPACmethyl 5-chloro-4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)c(Cl)c1CN1CCc2nc(C(F)(F)F)[nH]c(=O)c2C1
InChIInChI=1S/C20H17ClF3N5O3/c1-32-18(31)15-13(16(21)29(27-15)11-5-3-2-4-6-11)10-28-8-7-14-12(9-28)17(30)26-19(25-14)20(22,23)24/h2-6H,7-10H2,1H3,(H,25,26,30)
InChIKeyHUDHYBLWJSOKBZ-UHFFFAOYSA-N
MW467.84 g/mol
LogP2.97
Rot. Bonds4

About methyl 5-chloro-4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-phenylpyrazole-3-carboxylate

methyl 5-chloro-4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-phenylpyrazole-3-carboxylate (PubChem CID 135942804) has the molecular formula C20H17ClF3N5O3 and a molecular weight of 467.84 g/mol. Its IUPAC name is methyl 5-chloro-4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-phenylpyrazole-3-carboxylate
PubChem CID135942804
Molecular FormulaC20H17ClF3N5O3
Molecular Weight467.84 g/mol
Exact Mass467.10
IUPAC Namemethyl 5-chloro-4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)c(Cl)c1CN1CCc2nc(C(F)(F)F)[nH]c(=O)c2C1
InChIInChI=1S/C20H17ClF3N5O3/c1-32-18(31)15-13(16(21)29(27-15)11-5-3-2-4-6-11)10-28-8-7-14-12(9-28)17(30)26-19(25-14)20(22,23)24/h2-6H,7-10H2,1H3,(H,25,26,30)
InChIKeyHUDHYBLWJSOKBZ-UHFFFAOYSA-N
XLogP2.97
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.84
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-5-chloro-1-phenylpyrazole-3-carboxylate
CID 135942803
6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861714
methyl 5-chloro-4-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1-phenylpyrazole-3-carboxylate
CID 24911256
6-[(3-chloro-2,6-difluorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918587
6-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944282
6-[(2,3-dichlorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916610
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-[(2-bromophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917390
6-(pyridin-2-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916430
6-[(3-chloro-4-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918747
6-[[4-(dimethylamino)phenyl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919544
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of 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) is methyl 5-chloro-4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for methyl 5-chloro-4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-phenylpyrazole-3-carboxylate is COC(=O)c1nn(-c2ccccc2)c(Cl)c1CN1CCc2nc(C(F)(F)F)[nH]c(=O)c2C1.
What is the InChIKey of methyl 5-chloro-4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-phenylpyrazole-3-carboxylate?
The InChIKey is HUDHYBLWJSOKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5O3/c1-32-18(31)15-13(16(21)29(27-15)11-5-3-2-4-6-11)10-28-8-7-14-12(9-28)17(30)26-19(25-14)20(22,23)24/h2-6H,7-10H2,1H3,(H,25,26,30).
What are the key properties of methyl 5-chloro-4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-phenylpyrazole-3-carboxylate?
methyl 5-chloro-4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-phenylpyrazole-3-carboxylate has a molecular weight of 467.84 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 135942804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).