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

C24H33N7O5S — CID 89462457

IUPACtert-butyl 4-[4-carbamoyl-3-[4-(dimethylsulfamoyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)cc1
InChIInChI=1S/C24H33N7O5S/c1-23(2,3)36-22(33)30-14-11-24(10-13-25,12-15-30)31-16-19(20(26)32)21(28-31)27-17-6-8-18(9-7-17)37(34,35)29(4)5/h6-9,16H,10-12,14-15H2,1-5H3,(H2,26,32)(H,27,28)
InChIKeyKFIFMIORBMTRJP-UHFFFAOYSA-N
MW531.64 g/mol
LogP2.62
Rot. Bonds7

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

tert-butyl 4-[4-carbamoyl-3-[4-(dimethylsulfamoyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 89462457) has the molecular formula C24H33N7O5S and a molecular weight of 531.64 g/mol. Its IUPAC name is tert-butyl 4-[4-carbamoyl-3-[4-(dimethylsulfamoyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-carbamoyl-3-[4-(dimethylsulfamoyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID89462457
Molecular FormulaC24H33N7O5S
Molecular Weight531.64 g/mol
Exact Mass531.23
IUPAC Nametert-butyl 4-[4-carbamoyl-3-[4-(dimethylsulfamoyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)cc1
InChIInChI=1S/C24H33N7O5S/c1-23(2,3)36-22(33)30-14-11-24(10-13-25,12-15-30)31-16-19(20(26)32)21(28-31)27-17-6-8-18(9-7-17)37(34,35)29(4)5/h6-9,16H,10-12,14-15H2,1-5H3,(H2,26,32)(H,27,28)
InChIKeyKFIFMIORBMTRJP-UHFFFAOYSA-N
XLogP2.62
TPSA163.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-carbamoyl-3-[4-(dimethylsulfamoyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate with MolForge

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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-{3-[(4-bromophenyl)amino]-4-carbamoyl-1H pyrazol-1-yl}-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536246
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 4-[4-carbamoyl-3-(pyridin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536781
Tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)pyrrolidine-1-carboxylate
CID 71536783
tert-Butyl 4-{3-[(3-bromophenyl)amino]-4-carbamoyl-1H-pyrazol-1-yl}-4-(cyanomethyl)piperidine-1-carboxylate
CID 86729380
Methyl 4-(4-carbamoyl-3-(4-(trifluoromethylsulfonyl)phenylamino)-1H-pyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 86729404
1-[4-(Cyanomethyl)-1-(cyclopropylcarbonyl)piperidin-4-yl]-3-(phenylamino)-1H-pyrazole-4-carboxamide
CID 86729415
3-Anilino-1-[4-(cyanomethyl)-1-cyclopropylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide
CID 89462082

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-carbamoyl-3-[4-(dimethylsulfamoyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-carbamoyl-3-[4-(dimethylsulfamoyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 89462457) is tert-butyl 4-[4-carbamoyl-3-[4-(dimethylsulfamoyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-carbamoyl-3-[4-(dimethylsulfamoyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-carbamoyl-3-[4-(dimethylsulfamoyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is CN(C)S(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)cc1.
What is the InChIKey of tert-butyl 4-[4-carbamoyl-3-[4-(dimethylsulfamoyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is KFIFMIORBMTRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O5S/c1-23(2,3)36-22(33)30-14-11-24(10-13-25,12-15-30)31-16-19(20(26)32)21(28-31)27-17-6-8-18(9-7-17)37(34,35)29(4)5/h6-9,16H,10-12,14-15H2,1-5H3,(H2,26,32)(H,27,28).
What are the key properties of tert-butyl 4-[4-carbamoyl-3-[4-(dimethylsulfamoyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[4-carbamoyl-3-[4-(dimethylsulfamoyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 531.64 g/mol, XLogP of 2.62, 7 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-(dimethylsulfamoyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89462457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).