7-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

C22H18F3N5O3 — CID 123362592

IUPAC7-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESO=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)cc2)n1)N1CCN2C(=O)OCC2C1
InChIInChI=1S/C22H18F3N5O3/c23-22(24,25)15-1-3-16(4-2-15)30-19(14-5-7-26-8-6-14)11-18(27-30)20(31)28-9-10-29-17(12-28)13-33-21(29)32/h1-8,11,17H,9-10,12-13H2
InChIKeyAACCGQHMWIDUKH-UHFFFAOYSA-N
MW457.41 g/mol
LogP3.23
Rot. Bonds3

About 7-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

7-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 123362592) has the molecular formula C22H18F3N5O3 and a molecular weight of 457.41 g/mol. Its IUPAC name is 7-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name7-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID123362592
Molecular FormulaC22H18F3N5O3
Molecular Weight457.41 g/mol
Exact Mass457.14
IUPAC Name7-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESO=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)cc2)n1)N1CCN2C(=O)OCC2C1
InChIInChI=1S/C22H18F3N5O3/c23-22(24,25)15-1-3-16(4-2-15)30-19(14-5-7-26-8-6-14)11-18(27-30)20(31)28-9-10-29-17(12-28)13-33-21(29)32/h1-8,11,17H,9-10,12-13H2
InChIKeyAACCGQHMWIDUKH-UHFFFAOYSA-N
XLogP3.23
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one with MolForge

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Related Compounds

3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 118215059
6-chloro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1,3-dihydroindol-2-one
CID 134444193
N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 118215154
1-[1-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one
CID 118215150
(1-phenyl-5-pyridin-4-ylpyrazol-3-yl)-piperazin-1-ylmethanone
CID 118215004
1-methyl-3-[1-(1-phenyl-5-pyridin-4-ylpyrazole-3-carbonyl)piperidin-4-yl]benzimidazol-2-one
CID 118215149
[1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 118215094
2-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 118215168
2-[1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 118215071
7-[3-(3-methylphenyl)benzoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 131929939
1-(4-chlorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 118215019
[4-(5-pyridin-4-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 112838896

Frequently Asked Questions

What is the IUPAC name of 7-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of 7-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 123362592) is 7-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for 7-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for 7-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is O=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)cc2)n1)N1CCN2C(=O)OCC2C1.
What is the InChIKey of 7-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is AACCGQHMWIDUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3/c23-22(24,25)15-1-3-16(4-2-15)30-19(14-5-7-26-8-6-14)11-18(27-30)20(31)28-9-10-29-17(12-28)13-33-21(29)32/h1-8,11,17H,9-10,12-13H2.
What are the key properties of 7-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
7-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 457.41 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 123362592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).