N-(3-imidazol-1-ylpropyl)-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

C15H18IN7O2 — CID 17082856

IUPACN-(3-imidazol-1-ylpropyl)-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(Cc2noc(C(=O)NCCCn3ccnc3)n2)c(C)c1I
InChIInChI=1S/C15H18IN7O2/c1-10-13(16)11(2)23(20-10)8-12-19-15(25-21-12)14(24)18-4-3-6-22-7-5-17-9-22/h5,7,9H,3-4,6,8H2,1-2H3,(H,18,24)
InChIKeyIJWPLKSESDFARD-UHFFFAOYSA-N
MW455.26 g/mol
LogP1.55
Rot. Bonds7

About N-(3-imidazol-1-ylpropyl)-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

N-(3-imidazol-1-ylpropyl)-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17082856) has the molecular formula C15H18IN7O2 and a molecular weight of 455.26 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17082856
Molecular FormulaC15H18IN7O2
Molecular Weight455.26 g/mol
Exact Mass455.06
IUPAC NameN-(3-imidazol-1-ylpropyl)-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(Cc2noc(C(=O)NCCCn3ccnc3)n2)c(C)c1I
InChIInChI=1S/C15H18IN7O2/c1-10-13(16)11(2)23(20-10)8-12-19-15(25-21-12)14(24)18-4-3-6-22-7-5-17-9-22/h5,7,9H,3-4,6,8H2,1-2H3,(H,18,24)
InChIKeyIJWPLKSESDFARD-UHFFFAOYSA-N
XLogP1.55
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.26
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 17082856) is N-(3-imidazol-1-ylpropyl)-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1nn(Cc2noc(C(=O)NCCCn3ccnc3)n2)c(C)c1I.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is IJWPLKSESDFARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18IN7O2/c1-10-13(16)11(2)23(20-10)8-12-19-15(25-21-12)14(24)18-4-3-6-22-7-5-17-9-22/h5,7,9H,3-4,6,8H2,1-2H3,(H,18,24).
What are the key properties of N-(3-imidazol-1-ylpropyl)-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
N-(3-imidazol-1-ylpropyl)-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 455.26 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17082856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).