1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butan-1-one

C15H26N6O3 — CID 120806279

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butan-1-one
SMILESCCC(Nc1c([N+](=O)[O-])c(C)nn1C)C(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C15H26N6O3/c1-5-11(14(22)20-7-6-15(3,8-16)9-20)17-13-12(21(23)24)10(2)18-19(13)4/h11,17H,5-9,16H2,1-4H3
InChIKeyNEBAHGVZHRETII-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.02
Rot. Bonds6

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butan-1-one

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butan-1-one (PubChem CID 120806279) has the molecular formula C15H26N6O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butan-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butan-1-one
PubChem CID120806279
Molecular FormulaC15H26N6O3
Molecular Weight338.41 g/mol
Exact Mass338.21
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butan-1-one
SMILESCCC(Nc1c([N+](=O)[O-])c(C)nn1C)C(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C15H26N6O3/c1-5-11(14(22)20-7-6-15(3,8-16)9-20)17-13-12(21(23)24)10(2)18-19(13)4/h11,17H,5-9,16H2,1-4H3
InChIKeyNEBAHGVZHRETII-UHFFFAOYSA-N
XLogP1.02
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butan-1-one?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butan-1-one (CID 120806279) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butan-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butan-1-one?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butan-1-one is CCC(Nc1c([N+](=O)[O-])c(C)nn1C)C(=O)N1CCC(C)(CN)C1.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butan-1-one?
The InChIKey is NEBAHGVZHRETII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6O3/c1-5-11(14(22)20-7-6-15(3,8-16)9-20)17-13-12(21(23)24)10(2)18-19(13)4/h11,17H,5-9,16H2,1-4H3.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butan-1-one?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butan-1-one has a molecular weight of 338.41 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butan-1-one is sourced from PubChem (CID 120806279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).