3-methoxy-2-nitro-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]benzamide

C17H20N4O4 — CID 99841643

IUPAC3-methoxy-2-nitro-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]benzamide
SMILESCOc1cccc(C(=O)N[C@@H]2CCCC[C@H]2n2cccn2)c1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O4/c1-25-15-9-4-6-12(16(15)21(23)24)17(22)19-13-7-2-3-8-14(13)20-11-5-10-18-20/h4-6,9-11,13-14H,2-3,7-8H2,1H3,(H,19,22)/t13-,14-/m1/s1
InChIKeyBMBJKUFVBLYGAM-ZIAGYGMSSA-N
MW344.37 g/mol
LogP2.71
Rot. Bonds5

About 3-methoxy-2-nitro-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]benzamide

3-methoxy-2-nitro-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]benzamide (PubChem CID 99841643) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-methoxy-2-nitro-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]benzamide.

Molecular Properties

Compound Name3-methoxy-2-nitro-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]benzamide
PubChem CID99841643
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name3-methoxy-2-nitro-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]benzamide
SMILESCOc1cccc(C(=O)N[C@@H]2CCCC[C@H]2n2cccn2)c1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O4/c1-25-15-9-4-6-12(16(15)21(23)24)17(22)19-13-7-2-3-8-14(13)20-11-5-10-18-20/h4-6,9-11,13-14H,2-3,7-8H2,1H3,(H,19,22)/t13-,14-/m1/s1
InChIKeyBMBJKUFVBLYGAM-ZIAGYGMSSA-N
XLogP2.71
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.71
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

5-ethyl-4-nitro-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]-1H-pyrazole-3-carboxamide
CID 124624705
2-methoxy-N-(4-pyrazol-1-ylcyclohexyl)benzamide
CID 126855667
3-(dimethylamino)-N-[(1S,2R)-2-pyrazol-1-ylcyclohexyl]benzamide
CID 95968799
3-amino-N-(2-methylcyclopentyl)-2-nitrobenzamide
CID 115549026
1-(3-acetylphenyl)-3-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]urea
CID 124504703
N-[(3R,4R)-1-(5,6-dimethoxypyridine-3-carbonyl)-3-pyrazol-1-ylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
CID 134278248
N-cyclopentyl-3-methyl-2-nitrobenzamide
CID 890353
N-[(1R,2R)-2-aminocyclohexyl]-2,3-dimethoxybenzamide
CID 93452159
N-(2-aminocyclohexyl)-2-hydroxy-3-methoxybenzamide
CID 55149455
N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxy-5-nitrobenzamide
CID 104927344
2-amino-N-[2-(hydroxymethyl)cyclohexyl]-3-methoxybenzamide
CID 106358697
N-(2-aminocycloheptyl)-2-hydroxy-3-methoxybenzamide
CID 63257686

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-nitro-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]benzamide?
The IUPAC name of 3-methoxy-2-nitro-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]benzamide (CID 99841643) is 3-methoxy-2-nitro-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]benzamide.
What is the SMILES notation for 3-methoxy-2-nitro-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]benzamide?
The canonical SMILES for 3-methoxy-2-nitro-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]benzamide is COc1cccc(C(=O)N[C@@H]2CCCC[C@H]2n2cccn2)c1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-2-nitro-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]benzamide?
The InChIKey is BMBJKUFVBLYGAM-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-25-15-9-4-6-12(16(15)21(23)24)17(22)19-13-7-2-3-8-14(13)20-11-5-10-18-20/h4-6,9-11,13-14H,2-3,7-8H2,1H3,(H,19,22)/t13-,14-/m1/s1.
What are the key properties of 3-methoxy-2-nitro-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]benzamide?
3-methoxy-2-nitro-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]benzamide has a molecular weight of 344.37 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-nitro-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]benzamide is sourced from PubChem (CID 99841643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).