N-[1-[6-tert-butyl-1-ethyl-7-(methylideneamino)pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethyl]-2,2-dimethylpropanamide

C18H30N6O — CID 71106301

IUPACN-[1-[6-tert-butyl-1-ethyl-7-(methylideneamino)pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethyl]-2,2-dimethylpropanamide
SMILESC=Nc1c(C(C)(C)C)nn2c(C(C)NC(=O)C(C)(C)C)nn(CC)c12
InChIInChI=1S/C18H30N6O/c1-10-23-15-12(19-9)13(17(3,4)5)21-24(15)14(22-23)11(2)20-16(25)18(6,7)8/h11H,9-10H2,1-8H3,(H,20,25)
InChIKeyKWLBCRAXVPOXTL-UHFFFAOYSA-N
MW346.48 g/mol
LogP3.40
Rot. Bonds4

About N-[1-[6-tert-butyl-1-ethyl-7-(methylideneamino)pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethyl]-2,2-dimethylpropanamide

N-[1-[6-tert-butyl-1-ethyl-7-(methylideneamino)pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethyl]-2,2-dimethylpropanamide (PubChem CID 71106301) has the molecular formula C18H30N6O and a molecular weight of 346.48 g/mol. Its IUPAC name is N-[1-[6-tert-butyl-1-ethyl-7-(methylideneamino)pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[1-[6-tert-butyl-1-ethyl-7-(methylideneamino)pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethyl]-2,2-dimethylpropanamide
PubChem CID71106301
Molecular FormulaC18H30N6O
Molecular Weight346.48 g/mol
Exact Mass346.25
IUPAC NameN-[1-[6-tert-butyl-1-ethyl-7-(methylideneamino)pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethyl]-2,2-dimethylpropanamide
SMILESC=Nc1c(C(C)(C)C)nn2c(C(C)NC(=O)C(C)(C)C)nn(CC)c12
InChIInChI=1S/C18H30N6O/c1-10-23-15-12(19-9)13(17(3,4)5)21-24(15)14(22-23)11(2)20-16(25)18(6,7)8/h11H,9-10H2,1-8H3,(H,20,25)
InChIKeyKWLBCRAXVPOXTL-UHFFFAOYSA-N
XLogP3.40
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-tert-butyl-1-ethyl-7-(methylideneamino)pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[1-[6-tert-butyl-1-ethyl-7-(methylideneamino)pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethyl]-2,2-dimethylpropanamide (CID 71106301) is N-[1-[6-tert-butyl-1-ethyl-7-(methylideneamino)pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[1-[6-tert-butyl-1-ethyl-7-(methylideneamino)pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[1-[6-tert-butyl-1-ethyl-7-(methylideneamino)pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethyl]-2,2-dimethylpropanamide is C=Nc1c(C(C)(C)C)nn2c(C(C)NC(=O)C(C)(C)C)nn(CC)c12.
What is the InChIKey of N-[1-[6-tert-butyl-1-ethyl-7-(methylideneamino)pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethyl]-2,2-dimethylpropanamide?
The InChIKey is KWLBCRAXVPOXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O/c1-10-23-15-12(19-9)13(17(3,4)5)21-24(15)14(22-23)11(2)20-16(25)18(6,7)8/h11H,9-10H2,1-8H3,(H,20,25).
What are the key properties of N-[1-[6-tert-butyl-1-ethyl-7-(methylideneamino)pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethyl]-2,2-dimethylpropanamide?
N-[1-[6-tert-butyl-1-ethyl-7-(methylideneamino)pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethyl]-2,2-dimethylpropanamide has a molecular weight of 346.48 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-tert-butyl-1-ethyl-7-(methylideneamino)pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 71106301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).