methyl 7-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]heptanoate

C21H28N4O5 — CID 46451174

IUPACmethyl 7-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C21H28N4O5/c1-15-20(25(28)29)16(2)24(23-15)14-17-9-11-18(12-10-17)21(27)22-13-7-5-4-6-8-19(26)30-3/h9-12H,4-8,13-14H2,1-3H3,(H,22,27)
InChIKeyHXZVABIOAMZULI-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.31
Rot. Bonds11

About methyl 7-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]heptanoate

methyl 7-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]heptanoate (PubChem CID 46451174) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is methyl 7-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]heptanoate
PubChem CID46451174
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Namemethyl 7-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C21H28N4O5/c1-15-20(25(28)29)16(2)24(23-15)14-17-9-11-18(12-10-17)21(27)22-13-7-5-4-6-8-19(26)30-3/h9-12H,4-8,13-14H2,1-3H3,(H,22,27)
InChIKeyHXZVABIOAMZULI-UHFFFAOYSA-N
XLogP3.31
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 78816601
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
CID 17412268
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 27681722
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide
CID 24619905
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 27741139
N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 31165035
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide
CID 41275585
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
dimethyl 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate
CID 46612213
4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 4862890
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]heptanoate?
The IUPAC name of methyl 7-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]heptanoate (CID 46451174) is methyl 7-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]heptanoate.
What is the SMILES notation for methyl 7-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]heptanoate?
The canonical SMILES for methyl 7-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]heptanoate is COC(=O)CCCCCCNC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1.
What is the InChIKey of methyl 7-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]heptanoate?
The InChIKey is HXZVABIOAMZULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-15-20(25(28)29)16(2)24(23-15)14-17-9-11-18(12-10-17)21(27)22-13-7-5-4-6-8-19(26)30-3/h9-12H,4-8,13-14H2,1-3H3,(H,22,27).
What are the key properties of methyl 7-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]heptanoate?
methyl 7-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]heptanoate has a molecular weight of 416.48 g/mol, XLogP of 3.31, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]heptanoate is sourced from PubChem (CID 46451174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).