tert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate

C17H29IN4O3 — CID 90433946

IUPACtert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate
SMILESCN(CCNC(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1I
InChIInChI=1S/C17H29IN4O3/c1-17(2,3)25-16(23)19-8-9-21(4)11-13-12-22(20-15(13)18)14-7-5-6-10-24-14/h12,14H,5-11H2,1-4H3,(H,19,23)
InChIKeyGVQVMKJOHFYMLN-UHFFFAOYSA-N
MW464.35 g/mol
LogP3.14
Rot. Bonds6

About tert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate

tert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate (PubChem CID 90433946) has the molecular formula C17H29IN4O3 and a molecular weight of 464.35 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate
PubChem CID90433946
Molecular FormulaC17H29IN4O3
Molecular Weight464.35 g/mol
Exact Mass464.13
IUPAC Nametert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate
SMILESCN(CCNC(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1I
InChIInChI=1S/C17H29IN4O3/c1-17(2,3)25-16(23)19-8-9-21(4)11-13-12-22(20-15(13)18)14-7-5-6-10-24-14/h12,14H,5-11H2,1-4H3,(H,19,23)
InChIKeyGVQVMKJOHFYMLN-UHFFFAOYSA-N
XLogP3.14
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate (CID 90433946) is tert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate is CN(CCNC(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1I.
What is the InChIKey of tert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate?
The InChIKey is GVQVMKJOHFYMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29IN4O3/c1-17(2,3)25-16(23)19-8-9-21(4)11-13-12-22(20-15(13)18)14-7-5-6-10-24-14/h12,14H,5-11H2,1-4H3,(H,19,23).
What are the key properties of tert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate?
tert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate has a molecular weight of 464.35 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate is sourced from PubChem (CID 90433946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).