tert-butyl 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate

C21H33N5O5S — CID 123208643

IUPACtert-butyl 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncc(COC3CCN(S(C)(=O)=O)CC3)c2C#N)CC1
InChIInChI=1S/C21H33N5O5S/c1-21(2,3)31-20(27)24-9-5-17(6-10-24)26-19(13-22)16(14-23-26)15-30-18-7-11-25(12-8-18)32(4,28)29/h14,17-18H,5-12,15H2,1-4H3
InChIKeyCPDJVRBLPALAEA-UHFFFAOYSA-N
MW467.59 g/mol
LogP2.27
Rot. Bonds5

About tert-butyl 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 123208643) has the molecular formula C21H33N5O5S and a molecular weight of 467.59 g/mol. Its IUPAC name is tert-butyl 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID123208643
Molecular FormulaC21H33N5O5S
Molecular Weight467.59 g/mol
Exact Mass467.22
IUPAC Nametert-butyl 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncc(COC3CCN(S(C)(=O)=O)CC3)c2C#N)CC1
InChIInChI=1S/C21H33N5O5S/c1-21(2,3)31-20(27)24-9-5-17(6-10-24)26-19(13-22)16(14-23-26)15-30-18-7-11-25(12-8-18)32(4,28)29/h14,17-18H,5-12,15H2,1-4H3
InChIKeyCPDJVRBLPALAEA-UHFFFAOYSA-N
XLogP2.27
TPSA117.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 123208643) is tert-butyl 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ncc(COC3CCN(S(C)(=O)=O)CC3)c2C#N)CC1.
What is the InChIKey of tert-butyl 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is CPDJVRBLPALAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O5S/c1-21(2,3)31-20(27)24-9-5-17(6-10-24)26-19(13-22)16(14-23-26)15-30-18-7-11-25(12-8-18)32(4,28)29/h14,17-18H,5-12,15H2,1-4H3.
What are the key properties of tert-butyl 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 467.59 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 123208643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).