2-(3-aminopyrazol-1-yl)-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

C14H22N4O — CID 114459662

IUPAC2-(3-aminopyrazol-1-yl)-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESCC(C)(C)C1=CCN(C(=O)Cn2ccc(N)n2)CC1
InChIInChI=1S/C14H22N4O/c1-14(2,3)11-4-7-17(8-5-11)13(19)10-18-9-6-12(15)16-18/h4,6,9H,5,7-8,10H2,1-3H3,(H2,15,16)
InChIKeyXNJAGDATZFWUIU-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.67
Rot. Bonds2

About 2-(3-aminopyrazol-1-yl)-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

2-(3-aminopyrazol-1-yl)-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (PubChem CID 114459662) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 2-(3-aminopyrazol-1-yl)-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-aminopyrazol-1-yl)-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
PubChem CID114459662
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name2-(3-aminopyrazol-1-yl)-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESCC(C)(C)C1=CCN(C(=O)Cn2ccc(N)n2)CC1
InChIInChI=1S/C14H22N4O/c1-14(2,3)11-4-7-17(8-5-11)13(19)10-18-9-6-12(15)16-18/h4,6,9H,5,7-8,10H2,1-3H3,(H2,15,16)
InChIKeyXNJAGDATZFWUIU-UHFFFAOYSA-N
XLogP1.67
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopyrazol-1-yl)-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The IUPAC name of 2-(3-aminopyrazol-1-yl)-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (CID 114459662) is 2-(3-aminopyrazol-1-yl)-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.
What is the SMILES notation for 2-(3-aminopyrazol-1-yl)-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The canonical SMILES for 2-(3-aminopyrazol-1-yl)-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is CC(C)(C)C1=CCN(C(=O)Cn2ccc(N)n2)CC1.
What is the InChIKey of 2-(3-aminopyrazol-1-yl)-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The InChIKey is XNJAGDATZFWUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-14(2,3)11-4-7-17(8-5-11)13(19)10-18-9-6-12(15)16-18/h4,6,9H,5,7-8,10H2,1-3H3,(H2,15,16).
What are the key properties of 2-(3-aminopyrazol-1-yl)-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
2-(3-aminopyrazol-1-yl)-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)ethanone has a molecular weight of 262.36 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopyrazol-1-yl)-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is sourced from PubChem (CID 114459662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).