1-[2-(diethylamino)-2-oxoethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]triazole-4-carboxamide

C17H27N7O2 — CID 25372942

IUPAC1-[2-(diethylamino)-2-oxoethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]triazole-4-carboxamide
SMILESCCN(CC)C(=O)Cn1cc(C(=O)NCc2c(C)nn(CC)c2C)nn1
InChIInChI=1S/C17H27N7O2/c1-6-22(7-2)16(25)11-23-10-15(19-21-23)17(26)18-9-14-12(4)20-24(8-3)13(14)5/h10H,6-9,11H2,1-5H3,(H,18,26)
InChIKeyHVKJODSXJJTOHW-UHFFFAOYSA-N
MW361.45 g/mol
LogP0.91
Rot. Bonds8

About 1-[2-(diethylamino)-2-oxoethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]triazole-4-carboxamide

1-[2-(diethylamino)-2-oxoethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]triazole-4-carboxamide (PubChem CID 25372942) has the molecular formula C17H27N7O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-oxoethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-oxoethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]triazole-4-carboxamide
PubChem CID25372942
Molecular FormulaC17H27N7O2
Molecular Weight361.45 g/mol
Exact Mass361.22
IUPAC Name1-[2-(diethylamino)-2-oxoethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]triazole-4-carboxamide
SMILESCCN(CC)C(=O)Cn1cc(C(=O)NCc2c(C)nn(CC)c2C)nn1
InChIInChI=1S/C17H27N7O2/c1-6-22(7-2)16(25)11-23-10-15(19-21-23)17(26)18-9-14-12(4)20-24(8-3)13(14)5/h10H,6-9,11H2,1-5H3,(H,18,26)
InChIKeyHVKJODSXJJTOHW-UHFFFAOYSA-N
XLogP0.91
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-oxoethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[2-(diethylamino)-2-oxoethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]triazole-4-carboxamide (CID 25372942) is 1-[2-(diethylamino)-2-oxoethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-(diethylamino)-2-oxoethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-(diethylamino)-2-oxoethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]triazole-4-carboxamide is CCN(CC)C(=O)Cn1cc(C(=O)NCc2c(C)nn(CC)c2C)nn1.
What is the InChIKey of 1-[2-(diethylamino)-2-oxoethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]triazole-4-carboxamide?
The InChIKey is HVKJODSXJJTOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O2/c1-6-22(7-2)16(25)11-23-10-15(19-21-23)17(26)18-9-14-12(4)20-24(8-3)13(14)5/h10H,6-9,11H2,1-5H3,(H,18,26).
What are the key properties of 1-[2-(diethylamino)-2-oxoethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]triazole-4-carboxamide?
1-[2-(diethylamino)-2-oxoethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]triazole-4-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 0.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-oxoethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 25372942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).