tert-butyl N-[[5-carbamoyl-1-(trideuteriomethyl)pyrazol-3-yl]methyl]-N-methylcarbamate

C12H20N4O3 — CID 162703971

IUPACtert-butyl N-[[5-carbamoyl-1-(trideuteriomethyl)pyrazol-3-yl]methyl]-N-methylcarbamate
SMILES[2H]C([2H])([2H])n1nc(CN(C)C(=O)OC(C)(C)C)cc1C(N)=O
InChIInChI=1S/C12H20N4O3/c1-12(2,3)19-11(18)15(4)7-8-6-9(10(13)17)16(5)14-8/h6H,7H2,1-5H3,(H2,13,17)/i5D3
InChIKeyWNVBTEJFIHFYRT-VPYROQPTSA-N
MW271.34 g/mol
LogP0.89
Rot. Bonds4

About tert-butyl N-[[5-carbamoyl-1-(trideuteriomethyl)pyrazol-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[5-carbamoyl-1-(trideuteriomethyl)pyrazol-3-yl]methyl]-N-methylcarbamate (PubChem CID 162703971) has the molecular formula C12H20N4O3 and a molecular weight of 271.34 g/mol. Its IUPAC name is tert-butyl N-[[5-carbamoyl-1-(trideuteriomethyl)pyrazol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-carbamoyl-1-(trideuteriomethyl)pyrazol-3-yl]methyl]-N-methylcarbamate
PubChem CID162703971
Molecular FormulaC12H20N4O3
Molecular Weight271.34 g/mol
Exact Mass271.17
IUPAC Nametert-butyl N-[[5-carbamoyl-1-(trideuteriomethyl)pyrazol-3-yl]methyl]-N-methylcarbamate
SMILES[2H]C([2H])([2H])n1nc(CN(C)C(=O)OC(C)(C)C)cc1C(N)=O
InChIInChI=1S/C12H20N4O3/c1-12(2,3)19-11(18)15(4)7-8-6-9(10(13)17)16(5)14-8/h6H,7H2,1-5H3,(H2,13,17)/i5D3
InChIKeyWNVBTEJFIHFYRT-VPYROQPTSA-N
XLogP0.89
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-carbamoyl-1-(trideuteriomethyl)pyrazol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-carbamoyl-1-(trideuteriomethyl)pyrazol-3-yl]methyl]-N-methylcarbamate (CID 162703971) is tert-butyl N-[[5-carbamoyl-1-(trideuteriomethyl)pyrazol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-carbamoyl-1-(trideuteriomethyl)pyrazol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-carbamoyl-1-(trideuteriomethyl)pyrazol-3-yl]methyl]-N-methylcarbamate is [2H]C([2H])([2H])n1nc(CN(C)C(=O)OC(C)(C)C)cc1C(N)=O.
What is the InChIKey of tert-butyl N-[[5-carbamoyl-1-(trideuteriomethyl)pyrazol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is WNVBTEJFIHFYRT-VPYROQPTSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-12(2,3)19-11(18)15(4)7-8-6-9(10(13)17)16(5)14-8/h6H,7H2,1-5H3,(H2,13,17)/i5D3.
What are the key properties of tert-butyl N-[[5-carbamoyl-1-(trideuteriomethyl)pyrazol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-carbamoyl-1-(trideuteriomethyl)pyrazol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 271.34 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-carbamoyl-1-(trideuteriomethyl)pyrazol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 162703971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).