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

C16H17ClN8O3 — CID 17084891

IUPAC3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(Cc2noc(C(=O)NCCNC(=O)c3cnccn3)n2)c(C)c1Cl
InChIInChI=1S/C16H17ClN8O3/c1-9-13(17)10(2)25(23-9)8-12-22-16(28-24-12)15(27)21-6-5-20-14(26)11-7-18-3-4-19-11/h3-4,7H,5-6,8H2,1-2H3,(H,20,26)(H,21,27)
InChIKeyFEYBWZLFWJRPFR-UHFFFAOYSA-N
MW404.82 g/mol
LogP0.53
Rot. Bonds7

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

3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084891) has the molecular formula C16H17ClN8O3 and a molecular weight of 404.82 g/mol. Its IUPAC name is 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17084891
Molecular FormulaC16H17ClN8O3
Molecular Weight404.82 g/mol
Exact Mass404.11
IUPAC Name3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(Cc2noc(C(=O)NCCNC(=O)c3cnccn3)n2)c(C)c1Cl
InChIInChI=1S/C16H17ClN8O3/c1-9-13(17)10(2)25(23-9)8-12-22-16(28-24-12)15(27)21-6-5-20-14(26)11-7-18-3-4-19-11/h3-4,7H,5-6,8H2,1-2H3,(H,20,26)(H,21,27)
InChIKeyFEYBWZLFWJRPFR-UHFFFAOYSA-N
XLogP0.53
TPSA140.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.82
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084891) is 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1nn(Cc2noc(C(=O)NCCNC(=O)c3cnccn3)n2)c(C)c1Cl.
What is the InChIKey of 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is FEYBWZLFWJRPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN8O3/c1-9-13(17)10(2)25(23-9)8-12-22-16(28-24-12)15(27)21-6-5-20-14(26)11-7-18-3-4-19-11/h3-4,7H,5-6,8H2,1-2H3,(H,20,26)(H,21,27).
What are the key properties of 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 404.82 g/mol, XLogP of 0.53, 7 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-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).