N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(4-nitropyrazol-1-yl)propanamide;hydrochloride

C12H22ClN5O3 — CID 119654576

IUPACN-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(4-nitropyrazol-1-yl)propanamide;hydrochloride
SMILESCN(CC(C)(C)CN)C(=O)CCn1cc([N+](=O)[O-])cn1.Cl
InChIInChI=1S/C12H21N5O3.ClH/c1-12(2,8-13)9-15(3)11(18)4-5-16-7-10(6-14-16)17(19)20;/h6-7H,4-5,8-9,13H2,1-3H3;1H
InChIKeyCSUFZNJMTIIQMM-UHFFFAOYSA-N
MW319.79 g/mol
LogP1.05
Rot. Bonds7

About N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(4-nitropyrazol-1-yl)propanamide;hydrochloride

N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(4-nitropyrazol-1-yl)propanamide;hydrochloride (PubChem CID 119654576) has the molecular formula C12H22ClN5O3 and a molecular weight of 319.79 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(4-nitropyrazol-1-yl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(4-nitropyrazol-1-yl)propanamide;hydrochloride
PubChem CID119654576
Molecular FormulaC12H22ClN5O3
Molecular Weight319.79 g/mol
Exact Mass319.14
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(4-nitropyrazol-1-yl)propanamide;hydrochloride
SMILESCN(CC(C)(C)CN)C(=O)CCn1cc([N+](=O)[O-])cn1.Cl
InChIInChI=1S/C12H21N5O3.ClH/c1-12(2,8-13)9-15(3)11(18)4-5-16-7-10(6-14-16)17(19)20;/h6-7H,4-5,8-9,13H2,1-3H3;1H
InChIKeyCSUFZNJMTIIQMM-UHFFFAOYSA-N
XLogP1.05
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(4-nitropyrazol-1-yl)acetamide
CID 119653864
N-(1-aminopropan-2-yl)-N-methyl-3-(4-nitropyrazol-1-yl)propanamide;hydrochloride
CID 119583121
4-[[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]benzoic acid
CID 119226131
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19575645
1-[2-[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetyl]piperidine-4-carboxylic acid
CID 119236475
methyl 3-(4-nitropyrazol-1-yl)propanoate
CID 4184227
2-(4-nitropyrazol-1-yl)ethanamine
CID 7017136
N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-5-nitropyridine-3-carboxamide;hydrochloride
CID 119655604
N-(3-amino-2,2-dimethylpropyl)-2-(2-bromo-4-nitrophenyl)-N-methylacetamide;hydrochloride
CID 119654188
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride
CID 119654002
N-(2-aminoethyl)-3-(4-nitropyrazol-1-yl)-N-(2-phenylethyl)propanamide;hydrochloride
CID 120886967
2-[benzyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetic acid
CID 119197065

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(4-nitropyrazol-1-yl)propanamide;hydrochloride?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(4-nitropyrazol-1-yl)propanamide;hydrochloride (CID 119654576) is N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(4-nitropyrazol-1-yl)propanamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(4-nitropyrazol-1-yl)propanamide;hydrochloride?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(4-nitropyrazol-1-yl)propanamide;hydrochloride is CN(CC(C)(C)CN)C(=O)CCn1cc([N+](=O)[O-])cn1.Cl.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(4-nitropyrazol-1-yl)propanamide;hydrochloride?
The InChIKey is CSUFZNJMTIIQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3.ClH/c1-12(2,8-13)9-15(3)11(18)4-5-16-7-10(6-14-16)17(19)20;/h6-7H,4-5,8-9,13H2,1-3H3;1H.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(4-nitropyrazol-1-yl)propanamide;hydrochloride?
N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(4-nitropyrazol-1-yl)propanamide;hydrochloride has a molecular weight of 319.79 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(4-nitropyrazol-1-yl)propanamide;hydrochloride is sourced from PubChem (CID 119654576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).