tert-butyl 4-[4-ethenyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate

C24H26F3N5O3 — CID 168824818

IUPACtert-butyl 4-[4-ethenyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate
SMILESC=Cc1ccnc2c1c(N1CCN(C(=O)OC(C)(C)C)CC1)nn2-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H26F3N5O3/c1-5-16-10-11-28-20-19(16)21(30-12-14-31(15-13-30)22(33)35-23(2,3)4)29-32(20)17-6-8-18(9-7-17)34-24(25,26)27/h5-11H,1,12-15H2,2-4H3
InChIKeyXVWIJPDEXSSOEW-UHFFFAOYSA-N
MW489.50 g/mol
LogP5.02
Rot. Bonds4

About tert-butyl 4-[4-ethenyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[4-ethenyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate (PubChem CID 168824818) has the molecular formula C24H26F3N5O3 and a molecular weight of 489.50 g/mol. Its IUPAC name is tert-butyl 4-[4-ethenyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-ethenyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate
PubChem CID168824818
Molecular FormulaC24H26F3N5O3
Molecular Weight489.50 g/mol
Exact Mass489.20
IUPAC Nametert-butyl 4-[4-ethenyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate
SMILESC=Cc1ccnc2c1c(N1CCN(C(=O)OC(C)(C)C)CC1)nn2-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H26F3N5O3/c1-5-16-10-11-28-20-19(16)21(30-12-14-31(15-13-30)22(33)35-23(2,3)4)29-32(20)17-6-8-18(9-7-17)34-24(25,26)27/h5-11H,1,12-15H2,2-4H3
InChIKeyXVWIJPDEXSSOEW-UHFFFAOYSA-N
XLogP5.02
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.50
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-ethenyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[4-ethenyl-1-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate
CID 168824919
tert-butyl 3-[1-[2-chloro-4-(trifluoromethoxy)phenyl]-4-ethenylpyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate
CID 168825021
4-O-tert-butyl 1-O-[[4-(trifluoromethoxy)phenyl]methyl] piperazine-1,4-dicarboxylate
CID 69141711
tert-butyl 4-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 23081198
tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate
CID 144819263
N-[[4-(4-hydroxypiperidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]prop-2-enamide
CID 168825015
tert-butyl 4-[4-(trifluoromethoxy)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 21352602
tert-butyl 4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate
CID 68847847
tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 176508616
tert-butyl 4-(3-methyl-2-oxo-1H-imidazo[4,5-c]pyridin-4-yl)piperazine-1-carboxylate
CID 169121094
tert-butyl N-[[4-(2-hydroxyethylamino)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate
CID 168825129
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-ethenyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-ethenyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate (CID 168824818) is tert-butyl 4-[4-ethenyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-ethenyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-ethenyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate is C=Cc1ccnc2c1c(N1CCN(C(=O)OC(C)(C)C)CC1)nn2-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of tert-butyl 4-[4-ethenyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate?
The InChIKey is XVWIJPDEXSSOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O3/c1-5-16-10-11-28-20-19(16)21(30-12-14-31(15-13-30)22(33)35-23(2,3)4)29-32(20)17-6-8-18(9-7-17)34-24(25,26)27/h5-11H,1,12-15H2,2-4H3.
What are the key properties of tert-butyl 4-[4-ethenyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-ethenyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate has a molecular weight of 489.50 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-ethenyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 168824818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).