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

C19H20ClN7O6 — CID 17083589

IUPAC3-(5-chloro-2-methoxyphenyl)-N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(Cl)cc1-c1noc(C(=O)NCCNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)n1
InChIInChI=1S/C19H20ClN7O6/c1-10-16(27(30)31)11(2)26(24-10)9-15(28)21-6-7-22-18(29)19-23-17(25-33-19)13-8-12(20)4-5-14(13)32-3/h4-5,8H,6-7,9H2,1-3H3,(H,21,28)(H,22,29)
InChIKeyAGGLPANIWUQKNX-UHFFFAOYSA-N
MW477.87 g/mol
LogP1.67
Rot. Bonds9

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

3-(5-chloro-2-methoxyphenyl)-N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083589) has the molecular formula C19H20ClN7O6 and a molecular weight of 477.87 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17083589
Molecular FormulaC19H20ClN7O6
Molecular Weight477.87 g/mol
Exact Mass477.12
IUPAC Name3-(5-chloro-2-methoxyphenyl)-N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(Cl)cc1-c1noc(C(=O)NCCNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)n1
InChIInChI=1S/C19H20ClN7O6/c1-10-16(27(30)31)11(2)26(24-10)9-15(28)21-6-7-22-18(29)19-23-17(25-33-19)13-8-12(20)4-5-14(13)32-3/h4-5,8H,6-7,9H2,1-3H3,(H,21,28)(H,22,29)
InChIKeyAGGLPANIWUQKNX-UHFFFAOYSA-N
XLogP1.67
TPSA167.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.87
LogP ≤ 51.67
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-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085182
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
3-(5-chloro-2-methoxyphenyl)-N-[2-[(2-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083580
3-(5-chloro-2-methoxyphenyl)-N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083570
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-[(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-(5-chloro-2-methoxyphenyl)-N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083555
3-(5-chloro-2-methoxyphenyl)-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083534
N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083549
N-[2-[(2-chlorobenzoyl)amino]ethyl]-3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083533
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085161
N-(3-chloro-4-methoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805380

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17083589) is 3-(5-chloro-2-methoxyphenyl)-N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is COc1ccc(Cl)cc1-c1noc(C(=O)NCCNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)n1.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is AGGLPANIWUQKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN7O6/c1-10-16(27(30)31)11(2)26(24-10)9-15(28)21-6-7-22-18(29)19-23-17(25-33-19)13-8-12(20)4-5-14(13)32-3/h4-5,8H,6-7,9H2,1-3H3,(H,21,28)(H,22,29).
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-(5-chloro-2-methoxyphenyl)-N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 477.87 g/mol, XLogP of 1.67, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).