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

C17H17N7O5 — CID 17083869

IUPAC3-(3-methylphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cccc(-c2noc(C(=O)NCCNC(=O)Cn3cc([N+](=O)[O-])cn3)n2)c1
InChIInChI=1S/C17H17N7O5/c1-11-3-2-4-12(7-11)15-21-17(29-22-15)16(26)19-6-5-18-14(25)10-23-9-13(8-20-23)24(27)28/h2-4,7-9H,5-6,10H2,1H3,(H,18,25)(H,19,26)
InChIKeyUGRRDWBNUSVMDH-UHFFFAOYSA-N
MW399.37 g/mol
LogP0.70
Rot. Bonds8

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

3-(3-methylphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083869) has the molecular formula C17H17N7O5 and a molecular weight of 399.37 g/mol. Its IUPAC name is 3-(3-methylphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-methylphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17083869
Molecular FormulaC17H17N7O5
Molecular Weight399.37 g/mol
Exact Mass399.13
IUPAC Name3-(3-methylphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cccc(-c2noc(C(=O)NCCNC(=O)Cn3cc([N+](=O)[O-])cn3)n2)c1
InChIInChI=1S/C17H17N7O5/c1-11-3-2-4-12(7-11)15-21-17(29-22-15)16(26)19-6-5-18-14(25)10-23-9-13(8-20-23)24(27)28/h2-4,7-9H,5-6,10H2,1H3,(H,18,25)(H,19,26)
InChIKeyUGRRDWBNUSVMDH-UHFFFAOYSA-N
XLogP0.70
TPSA158.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

3-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083991
3-(3-nitrophenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083765
N-[2-[(4-methylbenzoyl)amino]ethyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084591
3-(3-chlorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083723
3-(3-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole
CID 19658032
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083762
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)acetamide
CID 8836810
N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17084378
N-benzyl-3-(3-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 6471451
N-[2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]ethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083877
N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083780
N-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083190

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(3-methylphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17083869) is 3-(3-methylphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(3-methylphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(3-methylphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cccc(-c2noc(C(=O)NCCNC(=O)Cn3cc([N+](=O)[O-])cn3)n2)c1.
What is the InChIKey of 3-(3-methylphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is UGRRDWBNUSVMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O5/c1-11-3-2-4-12(7-11)15-21-17(29-22-15)16(26)19-6-5-18-14(25)10-23-9-13(8-20-23)24(27)28/h2-4,7-9H,5-6,10H2,1H3,(H,18,25)(H,19,26).
What are the key properties of 3-(3-methylphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-(3-methylphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 399.37 g/mol, XLogP of 0.70, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).