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

C23H30N6O5S — CID 71534822

IUPACtert-butyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(S(C)(=O)=O)cc3)n2)CC1
InChIInChI=1S/C23H30N6O5S/c1-22(2,3)34-21(31)28-13-10-23(9-12-24,11-14-28)29-15-18(19(25)30)20(27-29)26-16-5-7-17(8-6-16)35(4,32)33/h5-8,15H,9-11,13-14H2,1-4H3,(H2,25,30)(H,26,27)
InChIKeyAFDOVZOKEJRGOW-UHFFFAOYSA-N
MW502.60 g/mol
LogP2.77
Rot. Bonds6

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

tert-butyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 71534822) has the molecular formula C23H30N6O5S and a molecular weight of 502.60 g/mol. Its IUPAC name is tert-butyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID71534822
Molecular FormulaC23H30N6O5S
Molecular Weight502.60 g/mol
Exact Mass502.20
IUPAC Nametert-butyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(S(C)(=O)=O)cc3)n2)CC1
InChIInChI=1S/C23H30N6O5S/c1-22(2,3)34-21(31)28-13-10-23(9-12-24,11-14-28)29-15-18(19(25)30)20(27-29)26-16-5-7-17(8-6-16)35(4,32)33/h5-8,15H,9-11,13-14H2,1-4H3,(H2,25,30)(H,26,27)
InChIKeyAFDOVZOKEJRGOW-UHFFFAOYSA-N
XLogP2.77
TPSA160.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-Butyl 4-[4-carbamoyl-3-(phenylamino)-1H-pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536247
Tert-butyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536250
Tert-butyl 4-[4-carbamoyl-3-(4-cyanoanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536252
Tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate
CID 71536505
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
3-Anilino-1-[4-(cyanomethyl)-1-cyclopropylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide
CID 89462082
Tert-butyl 4-[4-carbamoyl-3-(4-cyano-3-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89462140
3-Anilino-1-[4-(cyanomethyl)-1-ethylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide
CID 89462217
1-[1-(Cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89462235
3-Anilino-1-[1-(benzenesulfonyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462239
3-Anilino-1-[4-(cyanomethyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462279

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 71534822) is tert-butyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(S(C)(=O)=O)cc3)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is AFDOVZOKEJRGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O5S/c1-22(2,3)34-21(31)28-13-10-23(9-12-24,11-14-28)29-15-18(19(25)30)20(27-29)26-16-5-7-17(8-6-16)35(4,32)33/h5-8,15H,9-11,13-14H2,1-4H3,(H2,25,30)(H,26,27).
What are the key properties of tert-butyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 502.60 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 71534822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).