4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide

C21H22N6O5 — CID 41275585

IUPAC4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESCc1nn(Cc2ccc(C(=O)NCCNc3ccccc3[N+](=O)[O-])cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H22N6O5/c1-14-20(27(31)32)15(2)25(24-14)13-16-7-9-17(10-8-16)21(28)23-12-11-22-18-5-3-4-6-19(18)26(29)30/h3-10,22H,11-13H2,1-2H3,(H,23,28)
InChIKeyFMNKBZWSENBZMT-UHFFFAOYSA-N
MW438.44 g/mol
LogP3.21
Rot. Bonds9

About 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide (PubChem CID 41275585) has the molecular formula C21H22N6O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide
PubChem CID41275585
Molecular FormulaC21H22N6O5
Molecular Weight438.44 g/mol
Exact Mass438.17
IUPAC Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESCc1nn(Cc2ccc(C(=O)NCCNc3ccccc3[N+](=O)[O-])cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H22N6O5/c1-14-20(27(31)32)15(2)25(24-14)13-16-7-9-17(10-8-16)21(28)23-12-11-22-18-5-3-4-6-19(18)26(29)30/h3-10,22H,11-13H2,1-2H3,(H,23,28)
InChIKeyFMNKBZWSENBZMT-UHFFFAOYSA-N
XLogP3.21
TPSA145.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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
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4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide
CID 29201968
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-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide
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methyl 7-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]heptanoate
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4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 16962543
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide
CID 24619905
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2-nitroanilino)ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide?
The IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide (CID 41275585) is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide?
The canonical SMILES for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide is Cc1nn(Cc2ccc(C(=O)NCCNc3ccccc3[N+](=O)[O-])cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide?
The InChIKey is FMNKBZWSENBZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O5/c1-14-20(27(31)32)15(2)25(24-14)13-16-7-9-17(10-8-16)21(28)23-12-11-22-18-5-3-4-6-19(18)26(29)30/h3-10,22H,11-13H2,1-2H3,(H,23,28).
What are the key properties of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide?
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide has a molecular weight of 438.44 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 41275585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).