ethyl 5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C19H17FN4O4 — CID 110252122

IUPACethyl 5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c[nH]n2c(=O)cc(C3CC(=O)N(c4ccc(F)cc4)C3)nc12
InChIInChI=1S/C19H17FN4O4/c1-2-28-19(27)14-9-21-24-17(26)8-15(22-18(14)24)11-7-16(25)23(10-11)13-5-3-12(20)4-6-13/h3-6,8-9,11,21H,2,7,10H2,1H3
InChIKeyVTRDPJCEEBDQOG-UHFFFAOYSA-N
MW384.37 g/mol
LogP1.86
Rot. Bonds4

About ethyl 5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 110252122) has the molecular formula C19H17FN4O4 and a molecular weight of 384.37 g/mol. Its IUPAC name is ethyl 5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID110252122
Molecular FormulaC19H17FN4O4
Molecular Weight384.37 g/mol
Exact Mass384.12
IUPAC Nameethyl 5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c[nH]n2c(=O)cc(C3CC(=O)N(c4ccc(F)cc4)C3)nc12
InChIInChI=1S/C19H17FN4O4/c1-2-28-19(27)14-9-21-24-17(26)8-15(22-18(14)24)11-7-16(25)23(10-11)13-5-3-12(20)4-6-13/h3-6,8-9,11,21H,2,7,10H2,1H3
InChIKeyVTRDPJCEEBDQOG-UHFFFAOYSA-N
XLogP1.86
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-7-oxo-N-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129454703
ethyl 5-[[[1-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 167829818
2-(diethylamino)-4-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136735163
N-[[4-(dimethylamino)-6-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbutanamide
CID 110088818
ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
CID 7548237
ethyl 5-[[(4-hydroxy-1-methylpyrrolidin-2-yl)methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 167847915
N-[[4-(dimethylamino)-6-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-2-hydroxy-N-methylacetamide
CID 110250786
ethyl 5-[4-(1,1-difluoroprop-2-enyl)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 162614062
ethyl 5-[[2-(2-fluorophenyl)acetyl]oxymethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 166191888
ethyl N-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate
CID 40896124
5-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-7-oxo-N-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 46973392
N-(3-chlorophenyl)-5-(1-ethyl-5-oxopyrrolidin-3-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 110252407

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 110252122) is ethyl 5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c[nH]n2c(=O)cc(C3CC(=O)N(c4ccc(F)cc4)C3)nc12.
What is the InChIKey of ethyl 5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is VTRDPJCEEBDQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O4/c1-2-28-19(27)14-9-21-24-17(26)8-15(22-18(14)24)11-7-16(25)23(10-11)13-5-3-12(20)4-6-13/h3-6,8-9,11,21H,2,7,10H2,1H3.
What are the key properties of ethyl 5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 384.37 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 110252122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).