2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-oxazole-4-carboxylic acid

C18H15F3N4O4 — CID 155884115

IUPAC2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-oxazole-4-carboxylic acid
SMILESCC1=C(c2nc(C(=O)O)co2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C18H15F3N4O4/c1-8-11(15-23-10(7-29-15)17(27)28)16(26)25-14(22-8)12(9-5-3-2-4-6-9)13(24-25)18(19,20)21/h2-7,12-14,22,24H,1H3,(H,27,28)
InChIKeyYMLCOOVJEDAEKK-UHFFFAOYSA-N
MW408.34 g/mol
LogP2.09
Rot. Bonds3

About 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-oxazole-4-carboxylic acid

2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-oxazole-4-carboxylic acid (PubChem CID 155884115) has the molecular formula C18H15F3N4O4 and a molecular weight of 408.34 g/mol. Its IUPAC name is 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-oxazole-4-carboxylic acid
PubChem CID155884115
Molecular FormulaC18H15F3N4O4
Molecular Weight408.34 g/mol
Exact Mass408.10
IUPAC Name2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-oxazole-4-carboxylic acid
SMILESCC1=C(c2nc(C(=O)O)co2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C18H15F3N4O4/c1-8-11(15-23-10(7-29-15)17(27)28)16(26)25-14(22-8)12(9-5-3-2-4-6-9)13(24-25)18(19,20)21/h2-7,12-14,22,24H,1H3,(H,27,28)
InChIKeyYMLCOOVJEDAEKK-UHFFFAOYSA-N
XLogP2.09
TPSA107.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-oxazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-oxazole-4-carboxylic acid (CID 155884115) is 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-oxazole-4-carboxylic acid is CC1=C(c2nc(C(=O)O)co2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.
What is the InChIKey of 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is YMLCOOVJEDAEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O4/c1-8-11(15-23-10(7-29-15)17(27)28)16(26)25-14(22-8)12(9-5-3-2-4-6-9)13(24-25)18(19,20)21/h2-7,12-14,22,24H,1H3,(H,27,28).
What are the key properties of 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-oxazole-4-carboxylic acid?
2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 408.34 g/mol, XLogP of 2.09, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 155884115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).