N-(1,2-dimethylcyclohexyl)-2-(4-nitropyrazol-1-yl)acetamide

C13H20N4O3 — CID 122152287

IUPACN-(1,2-dimethylcyclohexyl)-2-(4-nitropyrazol-1-yl)acetamide
SMILESCC1CCCCC1(C)NC(=O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H20N4O3/c1-10-5-3-4-6-13(10,2)15-12(18)9-16-8-11(7-14-16)17(19)20/h7-8,10H,3-6,9H2,1-2H3,(H,15,18)
InChIKeyXQNKCPGWTLGUMK-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.88
Rot. Bonds4

About N-(1,2-dimethylcyclohexyl)-2-(4-nitropyrazol-1-yl)acetamide

N-(1,2-dimethylcyclohexyl)-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 122152287) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is N-(1,2-dimethylcyclohexyl)-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,2-dimethylcyclohexyl)-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID122152287
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC NameN-(1,2-dimethylcyclohexyl)-2-(4-nitropyrazol-1-yl)acetamide
SMILESCC1CCCCC1(C)NC(=O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H20N4O3/c1-10-5-3-4-6-13(10,2)15-12(18)9-16-8-11(7-14-16)17(19)20/h7-8,10H,3-6,9H2,1-2H3,(H,15,18)
InChIKeyXQNKCPGWTLGUMK-UHFFFAOYSA-N
XLogP1.88
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 62527735
1-[[[2-(4-nitropyrazol-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544470
N-(2-methylpiperidin-3-yl)-2-(4-nitropyrazol-1-yl)acetamide
CID 120575393
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
N-[4-(hydroxymethyl)oxan-4-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 104630428
4-methyl-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol
CID 75432641
N-(4-hydroxycyclohexyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 43417279
cis-(1S,3R)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120676054
2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]adamantane-2-carboxamide
CID 122152441
N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19516008
N-butyl-2-(4-nitropyrazol-1-yl)acetamide
CID 4599533
2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]acetamide
CID 60733166

Frequently Asked Questions

What is the IUPAC name of N-(1,2-dimethylcyclohexyl)-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(1,2-dimethylcyclohexyl)-2-(4-nitropyrazol-1-yl)acetamide (CID 122152287) is N-(1,2-dimethylcyclohexyl)-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(1,2-dimethylcyclohexyl)-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(1,2-dimethylcyclohexyl)-2-(4-nitropyrazol-1-yl)acetamide is CC1CCCCC1(C)NC(=O)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-(1,2-dimethylcyclohexyl)-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is XQNKCPGWTLGUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-10-5-3-4-6-13(10,2)15-12(18)9-16-8-11(7-14-16)17(19)20/h7-8,10H,3-6,9H2,1-2H3,(H,15,18).
What are the key properties of N-(1,2-dimethylcyclohexyl)-2-(4-nitropyrazol-1-yl)acetamide?
N-(1,2-dimethylcyclohexyl)-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 280.33 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-dimethylcyclohexyl)-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 122152287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).