ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate

C22H18F3N5O4 — CID 123589314

IUPACethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2nc(C(F)(F)F)ncc12
InChIInChI=1S/C22H18F3N5O4/c1-3-34-18(31)16-15-12-26-19(22(23,24)25)27-17(15)30(28-16)14-6-4-5-13(11-14)7-8-21(33)9-10-29(2)20(21)32/h4-6,11-12,33H,3,9-10H2,1-2H3
InChIKeyVMTFEBKDUHPSDK-UHFFFAOYSA-N
MW473.41 g/mol
LogP1.96
Rot. Bonds3

About ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate

ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate (PubChem CID 123589314) has the molecular formula C22H18F3N5O4 and a molecular weight of 473.41 g/mol. Its IUPAC name is ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate
PubChem CID123589314
Molecular FormulaC22H18F3N5O4
Molecular Weight473.41 g/mol
Exact Mass473.13
IUPAC Nameethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2nc(C(F)(F)F)ncc12
InChIInChI=1S/C22H18F3N5O4/c1-3-34-18(31)16-15-12-26-19(22(23,24)25)27-17(15)30(28-16)14-6-4-5-13(11-14)7-8-21(33)9-10-29(2)20(21)32/h4-6,11-12,33H,3,9-10H2,1-2H3
InChIKeyVMTFEBKDUHPSDK-UHFFFAOYSA-N
XLogP1.96
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

US9605005, Example 53
CID 117912362
US9605005, Example 74
CID 117923582
US9605005, Example 18
CID 117912193
US9605005, Example 31
CID 117912218
US9605005, Example 75
CID 117923708
Propan-2-yl 1-methyl-4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-5-carboxylate
CID 165415034
US9605005, Example 36
CID 117911763
US9605005, Example 159
CID 117912464
US9605005, Example 114
CID 117911580
US9605005, Example 152
CID 117911611
US9605005, Example 157
CID 117911625
US9605005, Example 158
CID 117912024

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate (CID 123589314) is ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate is CCOC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2nc(C(F)(F)F)ncc12.
What is the InChIKey of ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate?
The InChIKey is VMTFEBKDUHPSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O4/c1-3-34-18(31)16-15-12-26-19(22(23,24)25)27-17(15)30(28-16)14-6-4-5-13(11-14)7-8-21(33)9-10-29(2)20(21)32/h4-6,11-12,33H,3,9-10H2,1-2H3.
What are the key properties of ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate?
ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate has a molecular weight of 473.41 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 123589314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).