ethyl 5-[[2-(2-fluorophenyl)acetyl]oxymethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C18H16FN3O5 — CID 166191888

IUPACethyl 5-[[2-(2-fluorophenyl)acetyl]oxymethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c[nH]n2c(=O)cc(COC(=O)Cc3ccccc3F)nc12
InChIInChI=1S/C18H16FN3O5/c1-2-26-18(25)13-9-20-22-15(23)8-12(21-17(13)22)10-27-16(24)7-11-5-3-4-6-14(11)19/h3-6,8-9,20H,2,7,10H2,1H3
InChIKeyFLWBMCNXAAOVGR-UHFFFAOYSA-N
MW373.34 g/mol
LogP1.62
Rot. Bonds6

About ethyl 5-[[2-(2-fluorophenyl)acetyl]oxymethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[[2-(2-fluorophenyl)acetyl]oxymethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 166191888) has the molecular formula C18H16FN3O5 and a molecular weight of 373.34 g/mol. Its IUPAC name is ethyl 5-[[2-(2-fluorophenyl)acetyl]oxymethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(2-fluorophenyl)acetyl]oxymethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID166191888
Molecular FormulaC18H16FN3O5
Molecular Weight373.34 g/mol
Exact Mass373.11
IUPAC Nameethyl 5-[[2-(2-fluorophenyl)acetyl]oxymethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c[nH]n2c(=O)cc(COC(=O)Cc3ccccc3F)nc12
InChIInChI=1S/C18H16FN3O5/c1-2-26-18(25)13-9-20-22-15(23)8-12(21-17(13)22)10-27-16(24)7-11-5-3-4-6-14(11)19/h3-6,8-9,20H,2,7,10H2,1H3
InChIKeyFLWBMCNXAAOVGR-UHFFFAOYSA-N
XLogP1.62
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[[2-(2-fluorophenyl)acetyl]oxymethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

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Related Compounds

ethyl 7-oxo-5-[[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 126824361
ethyl 5-[[[1-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 167829818
ethyl 5-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 55839953
ethyl 7-oxo-5-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 55729356
ethyl 5-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 55833066
N-[(2-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 50926774
ethyl 5-[4-(1,1-difluoroprop-2-enyl)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 162614062
ethyl 2-[[2-(2-fluorophenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 8661348
ethyl 5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 110252122
ethyl 5-[[(4-hydroxy-1-methylpyrrolidin-2-yl)methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 167847915
[4-[[2-(2-fluorophenyl)acetyl]oxymethyl]phenyl]methyl 2-(2-fluorophenyl)acetate
CID 23737434
ethyl 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 90110858

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(2-fluorophenyl)acetyl]oxymethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[[2-(2-fluorophenyl)acetyl]oxymethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 166191888) is ethyl 5-[[2-(2-fluorophenyl)acetyl]oxymethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(2-fluorophenyl)acetyl]oxymethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[[2-(2-fluorophenyl)acetyl]oxymethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c[nH]n2c(=O)cc(COC(=O)Cc3ccccc3F)nc12.
What is the InChIKey of ethyl 5-[[2-(2-fluorophenyl)acetyl]oxymethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is FLWBMCNXAAOVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O5/c1-2-26-18(25)13-9-20-22-15(23)8-12(21-17(13)22)10-27-16(24)7-11-5-3-4-6-14(11)19/h3-6,8-9,20H,2,7,10H2,1H3.
What are the key properties of ethyl 5-[[2-(2-fluorophenyl)acetyl]oxymethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[[2-(2-fluorophenyl)acetyl]oxymethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 373.34 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(2-fluorophenyl)acetyl]oxymethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 166191888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).