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

C19H21BrN6O3 — CID 16765584

IUPACN-[2-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(-c2noc(C(=O)NCCNC(=O)Cn3nc(C)c(Br)c3C)n2)cc1
InChIInChI=1S/C19H21BrN6O3/c1-11-4-6-14(7-5-11)17-23-19(29-25-17)18(28)22-9-8-21-15(27)10-26-13(3)16(20)12(2)24-26/h4-7H,8-10H2,1-3H3,(H,21,27)(H,22,28)
InChIKeyRVDFGNHHMLXXOE-UHFFFAOYSA-N
MW461.32 g/mol
LogP2.17
Rot. Bonds7

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

N-[2-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 16765584) has the molecular formula C19H21BrN6O3 and a molecular weight of 461.32 g/mol. Its IUPAC name is N-[2-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID16765584
Molecular FormulaC19H21BrN6O3
Molecular Weight461.32 g/mol
Exact Mass460.09
IUPAC NameN-[2-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(-c2noc(C(=O)NCCNC(=O)Cn3nc(C)c(Br)c3C)n2)cc1
InChIInChI=1S/C19H21BrN6O3/c1-11-4-6-14(7-5-11)17-23-19(29-25-17)18(28)22-9-8-21-15(27)10-26-13(3)16(20)12(2)24-26/h4-7H,8-10H2,1-3H3,(H,21,27)(H,22,28)
InChIKeyRVDFGNHHMLXXOE-UHFFFAOYSA-N
XLogP2.17
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide (CID 16765584) is N-[2-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide is Cc1ccc(-c2noc(C(=O)NCCNC(=O)Cn3nc(C)c(Br)c3C)n2)cc1.
What is the InChIKey of N-[2-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is RVDFGNHHMLXXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN6O3/c1-11-4-6-14(7-5-11)17-23-19(29-25-17)18(28)22-9-8-21-15(27)10-26-13(3)16(20)12(2)24-26/h4-7H,8-10H2,1-3H3,(H,21,27)(H,22,28).
What are the key properties of N-[2-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide?
N-[2-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 461.32 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 16765584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).