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

C22H28N6O5S — CID 71536783

IUPACtert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(S(C)(=O)=O)cc3)n2)C1
InChIInChI=1S/C22H28N6O5S/c1-21(2,3)33-20(30)27-12-10-22(14-27,9-11-23)28-13-17(18(24)29)19(26-28)25-15-5-7-16(8-6-15)34(4,31)32/h5-8,13H,9-10,12,14H2,1-4H3,(H2,24,29)(H,25,26)
InChIKeyWMNQCAHWLZRYIJ-UHFFFAOYSA-N
MW488.57 g/mol
LogP2.38
Rot. Bonds6

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

tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)pyrrolidine-1-carboxylate (PubChem CID 71536783) has the molecular formula C22H28N6O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)pyrrolidine-1-carboxylate
PubChem CID71536783
Molecular FormulaC22H28N6O5S
Molecular Weight488.57 g/mol
Exact Mass488.18
IUPAC Nametert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(S(C)(=O)=O)cc3)n2)C1
InChIInChI=1S/C22H28N6O5S/c1-21(2,3)33-20(30)27-12-10-22(14-27,9-11-23)28-13-17(18(24)29)19(26-28)25-15-5-7-16(8-6-15)34(4,31)32/h5-8,13H,9-10,12,14H2,1-4H3,(H2,24,29)(H,25,26)
InChIKeyWMNQCAHWLZRYIJ-UHFFFAOYSA-N
XLogP2.38
TPSA160.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)pyrrolidine-1-carboxylate (CID 71536783) is tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(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)pyrrolidine-1-carboxylate?
The InChIKey is WMNQCAHWLZRYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O5S/c1-21(2,3)33-20(30)27-12-10-22(14-27,9-11-23)28-13-17(18(24)29)19(26-28)25-15-5-7-16(8-6-15)34(4,31)32/h5-8,13H,9-10,12,14H2,1-4H3,(H2,24,29)(H,25,26).
What are the key properties of tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)pyrrolidine-1-carboxylate has a molecular weight of 488.57 g/mol, XLogP of 2.38, 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)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71536783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).