2-(3,5-ditert-butylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)ethanamine

C19H30N4 — CID 102218014

IUPAC2-(3,5-ditert-butylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)ethanamine
SMILESCC(C)(C)c1cc(C(C)(C)C)n(CCNCc2ccccn2)n1
InChIInChI=1S/C19H30N4/c1-18(2,3)16-13-17(19(4,5)6)23(22-16)12-11-20-14-15-9-7-8-10-21-15/h7-10,13,20H,11-12,14H2,1-6H3
InChIKeyODBPNRXBJGUHLS-UHFFFAOYSA-N
MW314.48 g/mol
LogP3.66
Rot. Bonds5

About 2-(3,5-ditert-butylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)ethanamine

2-(3,5-ditert-butylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)ethanamine (PubChem CID 102218014) has the molecular formula C19H30N4 and a molecular weight of 314.48 g/mol. Its IUPAC name is 2-(3,5-ditert-butylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(3,5-ditert-butylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)ethanamine
PubChem CID102218014
Molecular FormulaC19H30N4
Molecular Weight314.48 g/mol
Exact Mass314.25
IUPAC Name2-(3,5-ditert-butylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)ethanamine
SMILESCC(C)(C)c1cc(C(C)(C)C)n(CCNCc2ccccn2)n1
InChIInChI=1S/C19H30N4/c1-18(2,3)16-13-17(19(4,5)6)23(22-16)12-11-20-14-15-9-7-8-10-21-15/h7-10,13,20H,11-12,14H2,1-6H3
InChIKeyODBPNRXBJGUHLS-UHFFFAOYSA-N
XLogP3.66
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)ethanamine?
The IUPAC name of 2-(3,5-ditert-butylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)ethanamine (CID 102218014) is 2-(3,5-ditert-butylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-(3,5-ditert-butylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)ethanamine?
The canonical SMILES for 2-(3,5-ditert-butylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)ethanamine is CC(C)(C)c1cc(C(C)(C)C)n(CCNCc2ccccn2)n1.
What is the InChIKey of 2-(3,5-ditert-butylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)ethanamine?
The InChIKey is ODBPNRXBJGUHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4/c1-18(2,3)16-13-17(19(4,5)6)23(22-16)12-11-20-14-15-9-7-8-10-21-15/h7-10,13,20H,11-12,14H2,1-6H3.
What are the key properties of 2-(3,5-ditert-butylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)ethanamine?
2-(3,5-ditert-butylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)ethanamine has a molecular weight of 314.48 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)ethanamine is sourced from PubChem (CID 102218014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).