ethyl 3-(3,4-difluorophenyl)-7-propan-2-yl-2-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidine-6-carboximidate

C19H17F5N4O4S — CID 163810218

IUPACethyl 3-(3,4-difluorophenyl)-7-propan-2-yl-2-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidine-6-carboximidate
SMILES[H]/N=C(\OCC)c1cnc2c(-c3ccc(F)c(F)c3)c(OS(=O)(=O)C(F)(F)F)nn2c1C(C)C
InChIInChI=1S/C19H17F5N4O4S/c1-4-31-16(25)11-8-26-17-14(10-5-6-12(20)13(21)7-10)18(27-28(17)15(11)9(2)3)32-33(29,30)19(22,23)24/h5-9,25H,4H2,1-3H3/b25-16-
InChIKeyNMPHDYNCSMSAIX-XYGWBWBKSA-N
MW492.43 g/mol
LogP4.39
Rot. Bonds6

About ethyl 3-(3,4-difluorophenyl)-7-propan-2-yl-2-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidine-6-carboximidate

ethyl 3-(3,4-difluorophenyl)-7-propan-2-yl-2-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidine-6-carboximidate (PubChem CID 163810218) has the molecular formula C19H17F5N4O4S and a molecular weight of 492.43 g/mol. Its IUPAC name is ethyl 3-(3,4-difluorophenyl)-7-propan-2-yl-2-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidine-6-carboximidate.

Molecular Properties

Compound Nameethyl 3-(3,4-difluorophenyl)-7-propan-2-yl-2-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidine-6-carboximidate
PubChem CID163810218
Molecular FormulaC19H17F5N4O4S
Molecular Weight492.43 g/mol
Exact Mass492.09
IUPAC Nameethyl 3-(3,4-difluorophenyl)-7-propan-2-yl-2-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidine-6-carboximidate
SMILES[H]/N=C(\OCC)c1cnc2c(-c3ccc(F)c(F)c3)c(OS(=O)(=O)C(F)(F)F)nn2c1C(C)C
InChIInChI=1S/C19H17F5N4O4S/c1-4-31-16(25)11-8-26-17-14(10-5-6-12(20)13(21)7-10)18(27-28(17)15(11)9(2)3)32-33(29,30)19(22,23)24/h5-9,25H,4H2,1-3H3/b25-16-
InChIKeyNMPHDYNCSMSAIX-XYGWBWBKSA-N
XLogP4.39
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-(Methoxymethyl)-3,6-diphenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 2236969
7-Cyclohexyl-5-methoxy-6-(2,4,6-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 16755802
N-[2-fluoro-6-(methoxymethyl)phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
CID 20132918
(5-Methyl-4-phenyl-2-pyridin-2-ylpyrazol-3-yl) trifluoromethanesulfonate
CID 25097071
benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate
CID 58029591
Benzyl 2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate
CID 76668062
5,7-Diethyl-3-phenylpyrazolo[1,5-a]pyrimidin-2-yl trifluoromethanesulfonate
CID 89689430
5-(1,1-Dioxothian-4-yl)-3-(6-fluoro-5,6-dihydroquinolin-3-yl)-6-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 91390859
Ethyl 3-(3,4-difluorophenyl)-7-propan-2-yl-2-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 132011047
10-(3,4-Difluorophenyl)-5-ethoxy-3-methyl-11-(trifluoromethylsulfanyloxy)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
CID 132035812
10-(2,3-Difluorophenyl)-5-ethoxy-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-11-amine
CID 132035830
[10-(2,3-Difluorophenyl)-5-ethoxy-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-11-yl] trifluoromethanesulfinate
CID 132035928

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-difluorophenyl)-7-propan-2-yl-2-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidine-6-carboximidate?
The IUPAC name of ethyl 3-(3,4-difluorophenyl)-7-propan-2-yl-2-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidine-6-carboximidate (CID 163810218) is ethyl 3-(3,4-difluorophenyl)-7-propan-2-yl-2-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidine-6-carboximidate.
What is the SMILES notation for ethyl 3-(3,4-difluorophenyl)-7-propan-2-yl-2-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidine-6-carboximidate?
The canonical SMILES for ethyl 3-(3,4-difluorophenyl)-7-propan-2-yl-2-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidine-6-carboximidate is [H]/N=C(\OCC)c1cnc2c(-c3ccc(F)c(F)c3)c(OS(=O)(=O)C(F)(F)F)nn2c1C(C)C.
What is the InChIKey of ethyl 3-(3,4-difluorophenyl)-7-propan-2-yl-2-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidine-6-carboximidate?
The InChIKey is NMPHDYNCSMSAIX-XYGWBWBKSA-N. The full InChI is InChI=1S/C19H17F5N4O4S/c1-4-31-16(25)11-8-26-17-14(10-5-6-12(20)13(21)7-10)18(27-28(17)15(11)9(2)3)32-33(29,30)19(22,23)24/h5-9,25H,4H2,1-3H3/b25-16-.
What are the key properties of ethyl 3-(3,4-difluorophenyl)-7-propan-2-yl-2-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidine-6-carboximidate?
ethyl 3-(3,4-difluorophenyl)-7-propan-2-yl-2-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidine-6-carboximidate has a molecular weight of 492.43 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-difluorophenyl)-7-propan-2-yl-2-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidine-6-carboximidate is sourced from PubChem (CID 163810218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).