2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methylcyclohexyl)acetamide

C12H17BrN4O3 — CID 47061724

IUPAC2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methylcyclohexyl)acetamide
SMILESCC1CCCCC1NC(=O)Cn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C12H17BrN4O3/c1-8-4-2-3-5-10(8)14-11(18)7-16-6-9(13)12(15-16)17(19)20/h6,8,10H,2-5,7H2,1H3,(H,14,18)
InChIKeyHUWQAAGLGJRMCR-UHFFFAOYSA-N
MW345.20 g/mol
LogP2.25
Rot. Bonds4

About 2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methylcyclohexyl)acetamide

2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methylcyclohexyl)acetamide (PubChem CID 47061724) has the molecular formula C12H17BrN4O3 and a molecular weight of 345.20 g/mol. Its IUPAC name is 2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methylcyclohexyl)acetamide
PubChem CID47061724
Molecular FormulaC12H17BrN4O3
Molecular Weight345.20 g/mol
Exact Mass344.05
IUPAC Name2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methylcyclohexyl)acetamide
SMILESCC1CCCCC1NC(=O)Cn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C12H17BrN4O3/c1-8-4-2-3-5-10(8)14-11(18)7-16-6-9(13)12(15-16)17(19)20/h6,8,10H,2-5,7H2,1H3,(H,14,18)
InChIKeyHUWQAAGLGJRMCR-UHFFFAOYSA-N
XLogP2.25
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 52.25
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-[(1R,2S)-2-methylcyclohexyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 94170939
N-[(1R,2S)-2-methylcyclohexyl]-2-(4-nitroimidazol-1-yl)acetamide
CID 25417352
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7277769
2-(4-bromo-3-nitropyrazol-1-yl)-N-propylacetamide
CID 47061723
methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate
CID 61176234
2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 47061729
3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)propanamide
CID 19567852
2-(4-bromo-3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone
CID 47061719
2-[4-(methylaminomethyl)triazol-1-yl]-N-(2-methylcyclohexyl)acetamide
CID 66213840
methyl 2-[[2-(4-bromo-3-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5188222
2-[4-(aminomethyl)triazol-1-yl]-N-(2-methylcyclopentyl)acetamide
CID 115459863
N-(2-methylcyclohexyl)-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 4578815

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methylcyclohexyl)acetamide?
The IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methylcyclohexyl)acetamide (CID 47061724) is 2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methylcyclohexyl)acetamide?
The canonical SMILES for 2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methylcyclohexyl)acetamide is CC1CCCCC1NC(=O)Cn1cc(Br)c([N+](=O)[O-])n1.
What is the InChIKey of 2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methylcyclohexyl)acetamide?
The InChIKey is HUWQAAGLGJRMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O3/c1-8-4-2-3-5-10(8)14-11(18)7-16-6-9(13)12(15-16)17(19)20/h6,8,10H,2-5,7H2,1H3,(H,14,18).
What are the key properties of 2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methylcyclohexyl)acetamide?
2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methylcyclohexyl)acetamide has a molecular weight of 345.20 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methylcyclohexyl)acetamide is sourced from PubChem (CID 47061724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).