tert-butyl N-methyl-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethylamino]ethyl]carbamate

C19H35BN4O4 — CID 162438447

IUPACtert-butyl N-methyl-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethylamino]ethyl]carbamate
SMILESCN(CCNCCn1nccc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H35BN4O4/c1-17(2,3)26-16(25)23(8)13-11-21-12-14-24-15(9-10-22-24)20-27-18(4,5)19(6,7)28-20/h9-10,21H,11-14H2,1-8H3
InChIKeySIZKYDRTOWDSBG-UHFFFAOYSA-N
MW394.33 g/mol
LogP1.64
Rot. Bonds7

About tert-butyl N-methyl-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethylamino]ethyl]carbamate

tert-butyl N-methyl-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethylamino]ethyl]carbamate (PubChem CID 162438447) has the molecular formula C19H35BN4O4 and a molecular weight of 394.33 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethylamino]ethyl]carbamate
PubChem CID162438447
Molecular FormulaC19H35BN4O4
Molecular Weight394.33 g/mol
Exact Mass394.28
IUPAC Nametert-butyl N-methyl-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethylamino]ethyl]carbamate
SMILESCN(CCNCCn1nccc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H35BN4O4/c1-17(2,3)26-16(25)23(8)13-11-21-12-14-24-15(9-10-22-24)20-27-18(4,5)19(6,7)28-20/h9-10,21H,11-14H2,1-8H3
InChIKeySIZKYDRTOWDSBG-UHFFFAOYSA-N
XLogP1.64
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethoxy]ethyl]carbamate
CID 169021510
tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethylamino]ethyl]carbamate (CID 162438447) is tert-butyl N-methyl-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethylamino]ethyl]carbamate is CN(CCNCCn1nccc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethylamino]ethyl]carbamate?
The InChIKey is SIZKYDRTOWDSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35BN4O4/c1-17(2,3)26-16(25)23(8)13-11-21-12-14-24-15(9-10-22-24)20-27-18(4,5)19(6,7)28-20/h9-10,21H,11-14H2,1-8H3.
What are the key properties of tert-butyl N-methyl-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethylamino]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethylamino]ethyl]carbamate has a molecular weight of 394.33 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethylamino]ethyl]carbamate is sourced from PubChem (CID 162438447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).