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'}

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

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

Launch Full Analysis

Related Compounds

(2S)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]butan-1-one
CID 100851124
(2R)-N-[2-(diethylamino)ethyl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butanamide
CID 95772412
1,3-dimethyl-N-[(1-methylcyclopropyl)methyl]-4-nitropyrazol-5-amine
CID 103724978
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutanamide
CID 106346089
(2R)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N-[(2-hydroxyphenyl)methyl]butanamide
CID 95772526
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)propan-1-one;dihydrochloride
CID 120803666
1-N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,1-diamine
CID 139771367
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one
CID 120806969
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride
CID 120807970
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone
CID 120810005
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one;dihydrochloride
CID 120806968
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,2-diamine;hydrochloride
CID 18769501

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).