ethyl 7-oxo-5-[[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C14H17F3N4O3 — CID 126824361

IUPACethyl 7-oxo-5-[[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c[nH]n2c(=O)cc(CNC(C)(C)C(F)(F)F)nc12
InChIInChI=1S/C14H17F3N4O3/c1-4-24-12(23)9-7-19-21-10(22)5-8(20-11(9)21)6-18-13(2,3)14(15,16)17/h5,7,18-19H,4,6H2,1-3H3
InChIKeyYJUCVRJUMUHXNV-UHFFFAOYSA-N
MW346.31 g/mol
LogP1.63
Rot. Bonds5

About ethyl 7-oxo-5-[[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-oxo-5-[[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 126824361) has the molecular formula C14H17F3N4O3 and a molecular weight of 346.31 g/mol. Its IUPAC name is ethyl 7-oxo-5-[[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxo-5-[[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID126824361
Molecular FormulaC14H17F3N4O3
Molecular Weight346.31 g/mol
Exact Mass346.13
IUPAC Nameethyl 7-oxo-5-[[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c[nH]n2c(=O)cc(CNC(C)(C)C(F)(F)F)nc12
InChIInChI=1S/C14H17F3N4O3/c1-4-24-12(23)9-7-19-21-10(22)5-8(20-11(9)21)6-18-13(2,3)14(15,16)17/h5,7,18-19H,4,6H2,1-3H3
InChIKeyYJUCVRJUMUHXNV-UHFFFAOYSA-N
XLogP1.63
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 7-oxo-5-[[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[[[1-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 167829818
ethyl 5-[[2-(2-fluorophenyl)acetyl]oxymethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 166191888
ethyl 5-[[(4-hydroxy-1-methylpyrrolidin-2-yl)methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 167847915
ethyl 5-[4-(1,1-difluoroprop-2-enyl)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 162614062
ethyl 7-oxo-5-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 55729356
ethyl 5-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 55839953
ethyl 5-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 55833066
ethyl 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 90110858
ethyl 5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 110252122
ethyl 5-(1-ethylindazol-5-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 90111692
diethyl 4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazine-3,8-dicarboxylate
CID 139267074
ethyl 3-(tert-butylamino)-2-(4-chlorophenyl)-5H-imidazo[1,2-b]pyrazole-7-carboxylate
CID 53380589

Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-5-[[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-oxo-5-[[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 126824361) is ethyl 7-oxo-5-[[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-oxo-5-[[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-oxo-5-[[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c[nH]n2c(=O)cc(CNC(C)(C)C(F)(F)F)nc12.
What is the InChIKey of ethyl 7-oxo-5-[[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is YJUCVRJUMUHXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O3/c1-4-24-12(23)9-7-19-21-10(22)5-8(20-11(9)21)6-18-13(2,3)14(15,16)17/h5,7,18-19H,4,6H2,1-3H3.
What are the key properties of ethyl 7-oxo-5-[[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-oxo-5-[[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 346.31 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-5-[[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 126824361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).