tert-butyl N-[2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethyl]carbamate

C16H29N5O4S — CID 90275559

IUPACtert-butyl N-[2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1nc(C2CCN(S(C)(=O)=O)CC2)cc1N
InChIInChI=1S/C16H29N5O4S/c1-16(2,3)25-15(22)18-7-10-21-14(17)11-13(19-21)12-5-8-20(9-6-12)26(4,23)24/h11-12H,5-10,17H2,1-4H3,(H,18,22)
InChIKeyBDPIVQPBRPMOKU-UHFFFAOYSA-N
MW387.51 g/mol
LogP1.13
Rot. Bonds5

About tert-butyl N-[2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethyl]carbamate

tert-butyl N-[2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethyl]carbamate (PubChem CID 90275559) has the molecular formula C16H29N5O4S and a molecular weight of 387.51 g/mol. Its IUPAC name is tert-butyl N-[2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethyl]carbamate
PubChem CID90275559
Molecular FormulaC16H29N5O4S
Molecular Weight387.51 g/mol
Exact Mass387.19
IUPAC Nametert-butyl N-[2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1nc(C2CCN(S(C)(=O)=O)CC2)cc1N
InChIInChI=1S/C16H29N5O4S/c1-16(2,3)25-15(22)18-7-10-21-14(17)11-13(19-21)12-5-8-20(9-6-12)26(4,23)24/h11-12H,5-10,17H2,1-4H3,(H,18,22)
InChIKeyBDPIVQPBRPMOKU-UHFFFAOYSA-N
XLogP1.13
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethyl]carbamate (CID 90275559) is tert-butyl N-[2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCn1nc(C2CCN(S(C)(=O)=O)CC2)cc1N.
What is the InChIKey of tert-butyl N-[2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethyl]carbamate?
The InChIKey is BDPIVQPBRPMOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O4S/c1-16(2,3)25-15(22)18-7-10-21-14(17)11-13(19-21)12-5-8-20(9-6-12)26(4,23)24/h11-12H,5-10,17H2,1-4H3,(H,18,22).
What are the key properties of tert-butyl N-[2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethyl]carbamate has a molecular weight of 387.51 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 90275559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).