3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chloro-3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

C18H17Cl2N7O5 — CID 17084907

IUPAC3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chloro-3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(Cc2noc(C(=O)NCCNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)c(C)c1Cl
InChIInChI=1S/C18H17Cl2N7O5/c1-9-15(20)10(2)26(24-9)8-14-23-18(32-25-14)17(29)22-6-5-21-16(28)11-3-4-12(19)13(7-11)27(30)31/h3-4,7H,5-6,8H2,1-2H3,(H,21,28)(H,22,29)
InChIKeyNSIPCZBNUWPNPG-UHFFFAOYSA-N
MW482.28 g/mol
LogP2.31
Rot. Bonds8

About 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chloro-3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chloro-3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084907) has the molecular formula C18H17Cl2N7O5 and a molecular weight of 482.28 g/mol. Its IUPAC name is 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chloro-3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chloro-3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17084907
Molecular FormulaC18H17Cl2N7O5
Molecular Weight482.28 g/mol
Exact Mass481.07
IUPAC Name3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chloro-3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(Cc2noc(C(=O)NCCNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)c(C)c1Cl
InChIInChI=1S/C18H17Cl2N7O5/c1-9-15(20)10(2)26(24-9)8-14-23-18(32-25-14)17(29)22-6-5-21-16(28)11-3-4-12(19)13(7-11)27(30)31/h3-4,7H,5-6,8H2,1-2H3,(H,21,28)(H,22,29)
InChIKeyNSIPCZBNUWPNPG-UHFFFAOYSA-N
XLogP2.31
TPSA158.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.28
LogP ≤ 52.31
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-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084869
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-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084762
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084890
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085082
4-chloro-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide
CID 19295602
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084929
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-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 16765691
3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084838
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085127
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(2-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084870

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chloro-3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chloro-3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084907) is 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chloro-3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chloro-3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chloro-3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1nn(Cc2noc(C(=O)NCCNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)c(C)c1Cl.
What is the InChIKey of 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chloro-3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is NSIPCZBNUWPNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N7O5/c1-9-15(20)10(2)26(24-9)8-14-23-18(32-25-14)17(29)22-6-5-21-16(28)11-3-4-12(19)13(7-11)27(30)31/h3-4,7H,5-6,8H2,1-2H3,(H,21,28)(H,22,29).
What are the key properties of 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chloro-3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chloro-3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 482.28 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chloro-3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).