tert-butyl N-[1-(2-methoxyethyl)pyrazol-4-yl]-N-methylcarbamate

C12H21N3O3 — CID 91231060

IUPACtert-butyl N-[1-(2-methoxyethyl)pyrazol-4-yl]-N-methylcarbamate
SMILESCOCCn1cc(N(C)C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C12H21N3O3/c1-12(2,3)18-11(16)14(4)10-8-13-15(9-10)6-7-17-5/h8-9H,6-7H2,1-5H3
InChIKeyLIUATQNOPMISAE-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.90
Rot. Bonds4

About tert-butyl N-[1-(2-methoxyethyl)pyrazol-4-yl]-N-methylcarbamate

tert-butyl N-[1-(2-methoxyethyl)pyrazol-4-yl]-N-methylcarbamate (PubChem CID 91231060) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is tert-butyl N-[1-(2-methoxyethyl)pyrazol-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-methoxyethyl)pyrazol-4-yl]-N-methylcarbamate
PubChem CID91231060
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Nametert-butyl N-[1-(2-methoxyethyl)pyrazol-4-yl]-N-methylcarbamate
SMILESCOCCn1cc(N(C)C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C12H21N3O3/c1-12(2,3)18-11(16)14(4)10-8-13-15(9-10)6-7-17-5/h8-9H,6-7H2,1-5H3
InChIKeyLIUATQNOPMISAE-UHFFFAOYSA-N
XLogP1.90
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-methoxyethyl)pyrazol-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-(2-methoxyethyl)pyrazol-4-yl]-N-methylcarbamate (CID 91231060) is tert-butyl N-[1-(2-methoxyethyl)pyrazol-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(2-methoxyethyl)pyrazol-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-(2-methoxyethyl)pyrazol-4-yl]-N-methylcarbamate is COCCn1cc(N(C)C(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl N-[1-(2-methoxyethyl)pyrazol-4-yl]-N-methylcarbamate?
The InChIKey is LIUATQNOPMISAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-12(2,3)18-11(16)14(4)10-8-13-15(9-10)6-7-17-5/h8-9H,6-7H2,1-5H3.
What are the key properties of tert-butyl N-[1-(2-methoxyethyl)pyrazol-4-yl]-N-methylcarbamate?
tert-butyl N-[1-(2-methoxyethyl)pyrazol-4-yl]-N-methylcarbamate has a molecular weight of 255.32 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-methoxyethyl)pyrazol-4-yl]-N-methylcarbamate is sourced from PubChem (CID 91231060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).