N-[2-(aminomethyl)cyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide

C12H19N5O3 — CID 119609406

IUPACN-[2-(aminomethyl)cyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESNCC1CCCCC1NC(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C12H19N5O3/c13-7-9-3-1-2-4-10(9)14-12(18)8-16-6-5-11(15-16)17(19)20/h5-6,9-10H,1-4,7-8,13H2,(H,14,18)
InChIKeyCLRDHDGRMVOZSS-UHFFFAOYSA-N
MW281.32 g/mol
LogP0.43
Rot. Bonds5

About N-[2-(aminomethyl)cyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide

N-[2-(aminomethyl)cyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide (PubChem CID 119609406) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide
PubChem CID119609406
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESNCC1CCCCC1NC(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C12H19N5O3/c13-7-9-3-1-2-4-10(9)14-12(18)8-16-6-5-11(15-16)17(19)20/h5-6,9-10H,1-4,7-8,13H2,(H,14,18)
InChIKeyCLRDHDGRMVOZSS-UHFFFAOYSA-N
XLogP0.43
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.43
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-hydroxycyclohexyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 62359969
N-cyclopropyl-2-(3-nitropyrazol-1-yl)acetamide
CID 19521509
N-(2-adamantyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521562
N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 114630924
N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 94609543
N-[2-(aminomethyl)cyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 119611368
N-[2-(aminomethyl)cyclopentyl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 119604554
N-[2-(aminomethyl)cyclohexyl]-2-(3-nitrophenyl)acetamide
CID 115737499
N-[2-(aminomethyl)cyclohexyl]-2-(3-nitrophenyl)acetamide;hydrochloride
CID 119610894
N-[(3-hydroxycyclopentyl)methyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 103280278
N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-(3-nitropyrazol-1-yl)acetamide
CID 47283649
N-[3-(hydroxymethyl)pentan-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 55082351

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide (CID 119609406) is N-[2-(aminomethyl)cyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide is NCC1CCCCC1NC(=O)Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide?
The InChIKey is CLRDHDGRMVOZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c13-7-9-3-1-2-4-10(9)14-12(18)8-16-6-5-11(15-16)17(19)20/h5-6,9-10H,1-4,7-8,13H2,(H,14,18).
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide?
N-[2-(aminomethyl)cyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide has a molecular weight of 281.32 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 119609406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).