N-(3-aminobutyl)-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride

C9H16ClN5O3 — CID 119495111

IUPACN-(3-aminobutyl)-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride
SMILESCC(N)CCNC(=O)Cn1ccc([N+](=O)[O-])n1.Cl
InChIInChI=1S/C9H15N5O3.ClH/c1-7(10)2-4-11-9(15)6-13-5-3-8(12-13)14(16)17;/h3,5,7H,2,4,6,10H2,1H3,(H,11,15);1H
InChIKeyDEQVJTHMFUPYAQ-UHFFFAOYSA-N
MW277.71 g/mol
LogP0.07
Rot. Bonds6

About N-(3-aminobutyl)-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride

N-(3-aminobutyl)-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride (PubChem CID 119495111) has the molecular formula C9H16ClN5O3 and a molecular weight of 277.71 g/mol. Its IUPAC name is N-(3-aminobutyl)-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride
PubChem CID119495111
Molecular FormulaC9H16ClN5O3
Molecular Weight277.71 g/mol
Exact Mass277.09
IUPAC NameN-(3-aminobutyl)-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride
SMILESCC(N)CCNC(=O)Cn1ccc([N+](=O)[O-])n1.Cl
InChIInChI=1S/C9H15N5O3.ClH/c1-7(10)2-4-11-9(15)6-13-5-3-8(12-13)14(16)17;/h3,5,7H,2,4,6,10H2,1H3,(H,11,15);1H
InChIKeyDEQVJTHMFUPYAQ-UHFFFAOYSA-N
XLogP0.07
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 50.07
H-Bond Donors ≤ 52
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-(2-hydroxy-3-methylbutyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 115744501
N-(3-aminobutyl)-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride
CID 119496278
N-[(2R)-2-(ethylamino)propyl]-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride
CID 120652830
ethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate
CID 47415830
N-(3-methoxypropyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521736
N-[3-(dimethylamino)propyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521579
5-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid
CID 62033038
N-benzyl-2-(3-nitropyrazol-1-yl)acetamide
CID 841686
N-[2-(2-methylprop-2-enoxy)ethyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 115700396
N-(1-hydroxypentan-3-yl)-2-(3-nitropyrazol-1-yl)acetamide
CID 115767353
N-(2-ethyl-2-hydroxybutyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 65114080
2-methyl-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid
CID 113415838

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride (CID 119495111) is N-(3-aminobutyl)-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride is CC(N)CCNC(=O)Cn1ccc([N+](=O)[O-])n1.Cl.
What is the InChIKey of N-(3-aminobutyl)-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride?
The InChIKey is DEQVJTHMFUPYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3.ClH/c1-7(10)2-4-11-9(15)6-13-5-3-8(12-13)14(16)17;/h3,5,7H,2,4,6,10H2,1H3,(H,11,15);1H.
What are the key properties of N-(3-aminobutyl)-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride?
N-(3-aminobutyl)-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride has a molecular weight of 277.71 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride is sourced from PubChem (CID 119495111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).