tert-butyl N-[2-[(4-cyanopyrazole-1-carbonyl)-methylamino]ethyl]-N-methylcarbamate

C14H21N5O3 — CID 118531127

IUPACtert-butyl N-[2-[(4-cyanopyrazole-1-carbonyl)-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)n1cc(C#N)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21N5O3/c1-14(2,3)22-13(21)18(5)7-6-17(4)12(20)19-10-11(8-15)9-16-19/h9-10H,6-7H2,1-5H3
InChIKeyVUKZRXXRSIKPOZ-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.52
Rot. Bonds3

About tert-butyl N-[2-[(4-cyanopyrazole-1-carbonyl)-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[(4-cyanopyrazole-1-carbonyl)-methylamino]ethyl]-N-methylcarbamate (PubChem CID 118531127) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-cyanopyrazole-1-carbonyl)-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-cyanopyrazole-1-carbonyl)-methylamino]ethyl]-N-methylcarbamate
PubChem CID118531127
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Nametert-butyl N-[2-[(4-cyanopyrazole-1-carbonyl)-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)n1cc(C#N)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21N5O3/c1-14(2,3)22-13(21)18(5)7-6-17(4)12(20)19-10-11(8-15)9-16-19/h9-10H,6-7H2,1-5H3
InChIKeyVUKZRXXRSIKPOZ-UHFFFAOYSA-N
XLogP1.52
TPSA91.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Shi-14
CID 118526667
Shi-17
CID 118526814
Shi-13
CID 118526888
Shi-19
CID 118531075
Shi-20
CID 118531131
Shi-16
CID 118526607
Tert-butyl 4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate
CID 118526591
Tert-butyl 4-(4-cyanopyrazole-1-carbonyl)piperazine-1-carboxylate
CID 118526761
tert-butyl 4-methyl-1H-pyrazole-1-carboxylate
CID 23021524
Tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]piperazine-1-carboxylate
CID 118526630
Tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepane-1-carboxylate
CID 118526897
Tert-butyl 4-[2-(4-cyanopyrazol-1-yl)ethyl]piperazine-1-carboxylate
CID 122225078

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-cyanopyrazole-1-carbonyl)-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[(4-cyanopyrazole-1-carbonyl)-methylamino]ethyl]-N-methylcarbamate (CID 118531127) is tert-butyl N-[2-[(4-cyanopyrazole-1-carbonyl)-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-cyanopyrazole-1-carbonyl)-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(4-cyanopyrazole-1-carbonyl)-methylamino]ethyl]-N-methylcarbamate is CN(CCN(C)C(=O)n1cc(C#N)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(4-cyanopyrazole-1-carbonyl)-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is VUKZRXXRSIKPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-14(2,3)22-13(21)18(5)7-6-17(4)12(20)19-10-11(8-15)9-16-19/h9-10H,6-7H2,1-5H3.
What are the key properties of tert-butyl N-[2-[(4-cyanopyrazole-1-carbonyl)-methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[(4-cyanopyrazole-1-carbonyl)-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 307.35 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-cyanopyrazole-1-carbonyl)-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 118531127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).