2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid

C12H13F3N4O3 — CID 166803282

IUPAC2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid
SMILESCC(C)c1nn(CC(=O)O)c(=O)c2cc(CC(F)(F)F)nn12
InChIInChI=1S/C12H13F3N4O3/c1-6(2)10-17-18(5-9(20)21)11(22)8-3-7(16-19(8)10)4-12(13,14)15/h3,6H,4-5H2,1-2H3,(H,20,21)
InChIKeyINBZBWAVNHEWGB-UHFFFAOYSA-N
MW318.26 g/mol
LogP1.20
Rot. Bonds4

About 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid

2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid (PubChem CID 166803282) has the molecular formula C12H13F3N4O3 and a molecular weight of 318.26 g/mol. Its IUPAC name is 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid
PubChem CID166803282
Molecular FormulaC12H13F3N4O3
Molecular Weight318.26 g/mol
Exact Mass318.09
IUPAC Name2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid
SMILESCC(C)c1nn(CC(=O)O)c(=O)c2cc(CC(F)(F)F)nn12
InChIInChI=1S/C12H13F3N4O3/c1-6(2)10-17-18(5-9(20)21)11(22)8-3-7(16-19(8)10)4-12(13,14)15/h3,6H,4-5H2,1-2H3,(H,20,21)
InChIKeyINBZBWAVNHEWGB-UHFFFAOYSA-N
XLogP1.20
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate
CID 158116484
Ethyl 2-[2-(2,2-difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate
CID 166518349
2-[2-(1,1-Difluoroethyl)-7-isopropyl-4-oxo-pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid
CID 166518370
2-[2-(2,2-Difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid
CID 166518397
2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
CID 166803145
2-(2-Cyclopropyl-3-fluoro-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)acetic acid
CID 166803146
7-propan-2-yl-2-(2,2,2-trifluoroethyl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 166803224
2-[4-Oxo-7-propan-2-yl-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid
CID 166803276
N-(3-hydroxy-3-methylcyclobutyl)-2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 166803277
Ethyl 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate
CID 166803346
2-(2-cyclopropyl-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-[(Z)-4,4,4-trifluoro-1-(methylideneamino)-3-methyliminobut-1-enyl]acetamide
CID 169963116
N-[(Z)-4-[(1-amino-2,2,2-trifluoroethylidene)amino]-4-iminobut-2-enimidoyl]-2-(2-cyclopropyl-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide
CID 174081356

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid?
The IUPAC name of 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid (CID 166803282) is 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid is CC(C)c1nn(CC(=O)O)c(=O)c2cc(CC(F)(F)F)nn12.
What is the InChIKey of 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid?
The InChIKey is INBZBWAVNHEWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O3/c1-6(2)10-17-18(5-9(20)21)11(22)8-3-7(16-19(8)10)4-12(13,14)15/h3,6H,4-5H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid?
2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid has a molecular weight of 318.26 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid is sourced from PubChem (CID 166803282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).