tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate

C21H26N6O5S — CID 71536505

IUPACtert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(S(C)(=O)=O)cc3)n2)C1
InChIInChI=1S/C21H26N6O5S/c1-20(2,3)32-19(29)26-12-21(13-26,9-10-22)27-11-16(17(23)28)18(25-27)24-14-5-7-15(8-6-14)33(4,30)31/h5-8,11H,9,12-13H2,1-4H3,(H2,23,28)(H,24,25)
InChIKeyXYSKMKUHCABGPB-UHFFFAOYSA-N
MW474.54 g/mol
LogP1.99
Rot. Bonds6

About tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate

tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate (PubChem CID 71536505) has the molecular formula C21H26N6O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate
PubChem CID71536505
Molecular FormulaC21H26N6O5S
Molecular Weight474.54 g/mol
Exact Mass474.17
IUPAC Nametert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(S(C)(=O)=O)cc3)n2)C1
InChIInChI=1S/C21H26N6O5S/c1-20(2,3)32-19(29)26-12-21(13-26,9-10-22)27-11-16(17(23)28)18(25-27)24-14-5-7-15(8-6-14)33(4,30)31/h5-8,11H,9,12-13H2,1-4H3,(H2,23,28)(H,24,25)
InChIKeyXYSKMKUHCABGPB-UHFFFAOYSA-N
XLogP1.99
TPSA160.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-Butyl 4-(4-carbamoyl-3-{[4-(methylsulfonyl)phenyl]amino}-1H-pyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 71534822
tert-Butyl 4-[4-carbamoyl-3-(phenylamino)-1H-pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536247
Tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)pyrrolidine-1-carboxylate
CID 71536783
Methyl 4-(4-carbamoyl-3-(4-(trifluoromethylsulfonyl)phenylamino)-1H-pyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 86729404
2,2,2-Trifluoroethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89462389
Tert-butyl 4-[4-carbamoyl-3-[4-(dimethylsulfamoyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89462457
4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)-N-propan-2-ylpiperidine-1-carboxamide
CID 89462651
1-(2-Cyanocyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide
CID 89463951
2-Methoxyethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473424
1-[1-(Cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89473578
1-[1-(2-Cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide
CID 89473685
1-[4-Amino-1-(cyanomethyl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89473767

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate (CID 71536505) is tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(S(C)(=O)=O)cc3)n2)C1.
What is the InChIKey of tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate?
The InChIKey is XYSKMKUHCABGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O5S/c1-20(2,3)32-19(29)26-12-21(13-26,9-10-22)27-11-16(17(23)28)18(25-27)24-14-5-7-15(8-6-14)33(4,30)31/h5-8,11H,9,12-13H2,1-4H3,(H2,23,28)(H,24,25).
What are the key properties of tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate?
tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate has a molecular weight of 474.54 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate is sourced from PubChem (CID 71536505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).