ethyl 5-[4-(1,1-difluoroprop-2-enyl)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C18H15F2N3O3 — CID 162614062

IUPACethyl 5-[4-(1,1-difluoroprop-2-enyl)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESC=CC(F)(F)c1ccc(-c2cc(=O)n3[nH]cc(C(=O)OCC)c3n2)cc1
InChIInChI=1S/C18H15F2N3O3/c1-3-18(19,20)12-7-5-11(6-8-12)14-9-15(24)23-16(22-14)13(10-21-23)17(25)26-4-2/h3,5-10,21H,1,4H2,2H3
InChIKeyOATWXYTURDBWPE-UHFFFAOYSA-N
MW359.33 g/mol
LogP3.14
Rot. Bonds5

About ethyl 5-[4-(1,1-difluoroprop-2-enyl)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[4-(1,1-difluoroprop-2-enyl)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 162614062) has the molecular formula C18H15F2N3O3 and a molecular weight of 359.33 g/mol. Its IUPAC name is ethyl 5-[4-(1,1-difluoroprop-2-enyl)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(1,1-difluoroprop-2-enyl)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID162614062
Molecular FormulaC18H15F2N3O3
Molecular Weight359.33 g/mol
Exact Mass359.11
IUPAC Nameethyl 5-[4-(1,1-difluoroprop-2-enyl)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESC=CC(F)(F)c1ccc(-c2cc(=O)n3[nH]cc(C(=O)OCC)c3n2)cc1
InChIInChI=1S/C18H15F2N3O3/c1-3-18(19,20)12-7-5-11(6-8-12)14-9-15(24)23-16(22-14)13(10-21-23)17(25)26-4-2/h3,5-10,21H,1,4H2,2H3
InChIKeyOATWXYTURDBWPE-UHFFFAOYSA-N
XLogP3.14
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 90110858
ethyl 5-(1-ethylindazol-5-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 90111692
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 7-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 66974750
N-cyclopropyl-7-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155775673
ethyl 5-[[2-(2-fluorophenyl)acetyl]oxymethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 166191888
ethyl 5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 110252122
5-(4-ethylsulfanylphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 164541055
ethyl 5-(4-cyclohexyloxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-(4-cyclopentylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4-(4,4-difluorocyclohexyl)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-(3-methyl-4-phenoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 158168376
ethyl 5-[[[1-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 167829818
5-(4-ethoxyphenyl)-N-[3-(2-methylimidazol-1-yl)propyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164541025
ethyl 7-oxo-5-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 55729356

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(1,1-difluoroprop-2-enyl)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[4-(1,1-difluoroprop-2-enyl)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 162614062) is ethyl 5-[4-(1,1-difluoroprop-2-enyl)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-(1,1-difluoroprop-2-enyl)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[4-(1,1-difluoroprop-2-enyl)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is C=CC(F)(F)c1ccc(-c2cc(=O)n3[nH]cc(C(=O)OCC)c3n2)cc1.
What is the InChIKey of ethyl 5-[4-(1,1-difluoroprop-2-enyl)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is OATWXYTURDBWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O3/c1-3-18(19,20)12-7-5-11(6-8-12)14-9-15(24)23-16(22-14)13(10-21-23)17(25)26-4-2/h3,5-10,21H,1,4H2,2H3.
What are the key properties of ethyl 5-[4-(1,1-difluoroprop-2-enyl)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[4-(1,1-difluoroprop-2-enyl)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 359.33 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(1,1-difluoroprop-2-enyl)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 162614062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).