3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[[2-(2-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

C20H23N7O6 — CID 17085191

IUPAC3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[[2-(2-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccccc1OCC(=O)NCCNC(=O)c1nc(Cn2nc(C)c([N+](=O)[O-])c2C)no1
InChIInChI=1S/C20H23N7O6/c1-12-6-4-5-7-15(12)32-11-17(28)21-8-9-22-19(29)20-23-16(25-33-20)10-26-14(3)18(27(30)31)13(2)24-26/h4-7H,8-11H2,1-3H3,(H,21,28)(H,22,29)
InChIKeyFANWZVCOHBPYSH-UHFFFAOYSA-N
MW457.45 g/mol
LogP1.07
Rot. Bonds10

About 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[[2-(2-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[[2-(2-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17085191) has the molecular formula C20H23N7O6 and a molecular weight of 457.45 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[[2-(2-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[[2-(2-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17085191
Molecular FormulaC20H23N7O6
Molecular Weight457.45 g/mol
Exact Mass457.17
IUPAC Name3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[[2-(2-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccccc1OCC(=O)NCCNC(=O)c1nc(Cn2nc(C)c([N+](=O)[O-])c2C)no1
InChIInChI=1S/C20H23N7O6/c1-12-6-4-5-7-15(12)32-11-17(28)21-8-9-22-19(29)20-23-16(25-33-20)10-26-14(3)18(27(30)31)13(2)24-26/h4-7H,8-11H2,1-3H3,(H,21,28)(H,22,29)
InChIKeyFANWZVCOHBPYSH-UHFFFAOYSA-N
XLogP1.07
TPSA167.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

N-[2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085216
N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085182
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085161
N-[2-[[2-(3,4-dichlorophenoxy)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085184
N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085210
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085158
N-[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084767
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085205
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085187
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084928
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085171
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide
CID 17083039

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[[2-(2-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[[2-(2-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17085191) is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[[2-(2-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[[2-(2-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[[2-(2-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1ccccc1OCC(=O)NCCNC(=O)c1nc(Cn2nc(C)c([N+](=O)[O-])c2C)no1.
What is the InChIKey of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[[2-(2-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is FANWZVCOHBPYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O6/c1-12-6-4-5-7-15(12)32-11-17(28)21-8-9-22-19(29)20-23-16(25-33-20)10-26-14(3)18(27(30)31)13(2)24-26/h4-7H,8-11H2,1-3H3,(H,21,28)(H,22,29).
What are the key properties of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[[2-(2-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[[2-(2-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 457.45 g/mol, XLogP of 1.07, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[[2-(2-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17085191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).