N-[(E)-but-2-enyl]-1,5-dimethylpyrazolidine-3-carboxamide;ethane;molecular hydrogen

C12H27N3O — CID 178010416

IUPACN-[(E)-but-2-enyl]-1,5-dimethylpyrazolidine-3-carboxamide;ethane;molecular hydrogen
SMILESC/C=C/CNC(=O)C1CC(C)N(C)N1.CC.[H][H]
InChIInChI=1S/C10H19N3O.C2H6.H2/c1-4-5-6-11-10(14)9-7-8(2)13(3)12-9;1-2;/h4-5,8-9,12H,6-7H2,1-3H3,(H,11,14);1-2H3;1H/b5-4+;;
InChIKeyGAZCAWWYDGVHMA-SFKRKKMESA-N
MW229.37 g/mol
LogP1.55
Rot. Bonds3

About N-[(E)-but-2-enyl]-1,5-dimethylpyrazolidine-3-carboxamide;ethane;molecular hydrogen

N-[(E)-but-2-enyl]-1,5-dimethylpyrazolidine-3-carboxamide;ethane;molecular hydrogen (PubChem CID 178010416) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is N-[(E)-but-2-enyl]-1,5-dimethylpyrazolidine-3-carboxamide;ethane;molecular hydrogen.

Molecular Properties

Compound NameN-[(E)-but-2-enyl]-1,5-dimethylpyrazolidine-3-carboxamide;ethane;molecular hydrogen
PubChem CID178010416
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC NameN-[(E)-but-2-enyl]-1,5-dimethylpyrazolidine-3-carboxamide;ethane;molecular hydrogen
SMILESC/C=C/CNC(=O)C1CC(C)N(C)N1.CC.[H][H]
InChIInChI=1S/C10H19N3O.C2H6.H2/c1-4-5-6-11-10(14)9-7-8(2)13(3)12-9;1-2;/h4-5,8-9,12H,6-7H2,1-3H3,(H,11,14);1-2H3;1H/b5-4+;;
InChIKeyGAZCAWWYDGVHMA-SFKRKKMESA-N
XLogP1.55
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(E)-but-2-enyl]-1,5-dimethylpyrazolidine-3-carboxamide;ethane;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-enyl]-1,5-dimethylpyrazolidine-3-carboxamide;ethane;molecular hydrogen?
The IUPAC name of N-[(E)-but-2-enyl]-1,5-dimethylpyrazolidine-3-carboxamide;ethane;molecular hydrogen (CID 178010416) is N-[(E)-but-2-enyl]-1,5-dimethylpyrazolidine-3-carboxamide;ethane;molecular hydrogen.
What is the SMILES notation for N-[(E)-but-2-enyl]-1,5-dimethylpyrazolidine-3-carboxamide;ethane;molecular hydrogen?
The canonical SMILES for N-[(E)-but-2-enyl]-1,5-dimethylpyrazolidine-3-carboxamide;ethane;molecular hydrogen is C/C=C/CNC(=O)C1CC(C)N(C)N1.CC.[H][H].
What is the InChIKey of N-[(E)-but-2-enyl]-1,5-dimethylpyrazolidine-3-carboxamide;ethane;molecular hydrogen?
The InChIKey is GAZCAWWYDGVHMA-SFKRKKMESA-N. The full InChI is InChI=1S/C10H19N3O.C2H6.H2/c1-4-5-6-11-10(14)9-7-8(2)13(3)12-9;1-2;/h4-5,8-9,12H,6-7H2,1-3H3,(H,11,14);1-2H3;1H/b5-4+;;.
What are the key properties of N-[(E)-but-2-enyl]-1,5-dimethylpyrazolidine-3-carboxamide;ethane;molecular hydrogen?
N-[(E)-but-2-enyl]-1,5-dimethylpyrazolidine-3-carboxamide;ethane;molecular hydrogen has a molecular weight of 229.37 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-enyl]-1,5-dimethylpyrazolidine-3-carboxamide;ethane;molecular hydrogen is sourced from PubChem (CID 178010416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).