ethyl 2-[2-(2,2-difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate

C15H18F2N4O3 — CID 166518349

IUPACethyl 2-[2-(2,2-difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)C)n2nc(C3CC3(F)F)cc2c1=O
InChIInChI=1S/C15H18F2N4O3/c1-4-24-12(22)7-20-14(23)11-5-10(9-6-15(9,16)17)18-21(11)13(19-20)8(2)3/h5,8-9H,4,6-7H2,1-3H3
InChIKeyRUCBDEBKVMHQBC-UHFFFAOYSA-N
MW340.33 g/mol
LogP1.70
Rot. Bonds5

About ethyl 2-[2-(2,2-difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate

ethyl 2-[2-(2,2-difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate (PubChem CID 166518349) has the molecular formula C15H18F2N4O3 and a molecular weight of 340.33 g/mol. Its IUPAC name is ethyl 2-[2-(2,2-difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2,2-difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate
PubChem CID166518349
Molecular FormulaC15H18F2N4O3
Molecular Weight340.33 g/mol
Exact Mass340.13
IUPAC Nameethyl 2-[2-(2,2-difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)C)n2nc(C3CC3(F)F)cc2c1=O
InChIInChI=1S/C15H18F2N4O3/c1-4-24-12(22)7-20-14(23)11-5-10(9-6-15(9,16)17)18-21(11)13(19-20)8(2)3/h5,8-9H,4,6-7H2,1-3H3
InChIKeyRUCBDEBKVMHQBC-UHFFFAOYSA-N
XLogP1.70
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-(2-acetyl-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)acetate
CID 159692549
methyl 2-(2-cyclopropyl-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)acetate
CID 166803303
ethyl 2-(4-fluoro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetate
CID 146342881
ethyl 2-(4-amino-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)acetate
CID 13435509
2-(2-cyclopropyl-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-[6-(trifluoromethyl)pyrimidin-4-yl]acetamide
CID 166803404
2-(2-cyclopropyl-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-(2-methyl-4-pyridinyl)acetamide
CID 166803414
2-(2-cyclopropyl-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-(3-methyl-4-pyridinyl)acetamide
CID 166803355
ethyl 2-[4-(1-acetamidoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]acetate
CID 156890315
2-(2-cyclopropyl-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-(tetrazolo[1,5-b]pyridazin-6-yl)acetamide
CID 166803160
N-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(2-cyclopropyl-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide
CID 166518355
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
ethyl 2-(4-acetyl-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)acetate
CID 156890074

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,2-difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate?
The IUPAC name of ethyl 2-[2-(2,2-difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate (CID 166518349) is ethyl 2-[2-(2,2-difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2,2-difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2,2-difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate is CCOC(=O)Cn1nc(C(C)C)n2nc(C3CC3(F)F)cc2c1=O.
What is the InChIKey of ethyl 2-[2-(2,2-difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate?
The InChIKey is RUCBDEBKVMHQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4O3/c1-4-24-12(22)7-20-14(23)11-5-10(9-6-15(9,16)17)18-21(11)13(19-20)8(2)3/h5,8-9H,4,6-7H2,1-3H3.
What are the key properties of ethyl 2-[2-(2,2-difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate?
ethyl 2-[2-(2,2-difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate has a molecular weight of 340.33 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,2-difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate is sourced from PubChem (CID 166518349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).