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

C16H12F3N3O3 — CID 138472633

IUPAC2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
SMILESCc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1CC(=O)O
InChIInChI=1S/C16H12F3N3O3/c1-8-10(7-11(23)24)15(25)22-14(20-8)12(9-5-3-2-4-6-9)13(21-22)16(17,18)19/h2-6,21H,7H2,1H3,(H,23,24)
InChIKeyNMGCGLYOASTXCK-UHFFFAOYSA-N
MW351.28 g/mol
LogP2.64
Rot. Bonds3

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

2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid (PubChem CID 138472633) has the molecular formula C16H12F3N3O3 and a molecular weight of 351.28 g/mol. Its IUPAC name is 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
PubChem CID138472633
Molecular FormulaC16H12F3N3O3
Molecular Weight351.28 g/mol
Exact Mass351.08
IUPAC Name2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
SMILESCc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1CC(=O)O
InChIInChI=1S/C16H12F3N3O3/c1-8-10(7-11(23)24)15(25)22-14(20-8)12(9-5-3-2-4-6-9)13(21-22)16(17,18)19/h2-6,21H,7H2,1H3,(H,23,24)
InChIKeyNMGCGLYOASTXCK-UHFFFAOYSA-N
XLogP2.64
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid?
The IUPAC name of 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid (CID 138472633) is 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid.
What is the SMILES notation for 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid?
The canonical SMILES for 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid is Cc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1CC(=O)O.
What is the InChIKey of 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid?
The InChIKey is NMGCGLYOASTXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3/c1-8-10(7-11(23)24)15(25)22-14(20-8)12(9-5-3-2-4-6-9)13(21-22)16(17,18)19/h2-6,21H,7H2,1H3,(H,23,24).
What are the key properties of 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid?
2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid has a molecular weight of 351.28 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid is sourced from PubChem (CID 138472633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).