1-[(3,5-dimethylphenoxy)methyl]-N,N-diethylpyrazole-3-carboxamide

C17H23N3O2 — CID 39854574

IUPAC1-[(3,5-dimethylphenoxy)methyl]-N,N-diethylpyrazole-3-carboxamide
SMILESCCN(CC)C(=O)c1ccn(COc2cc(C)cc(C)c2)n1
InChIInChI=1S/C17H23N3O2/c1-5-19(6-2)17(21)16-7-8-20(18-16)12-22-15-10-13(3)9-14(4)11-15/h7-11H,5-6,12H2,1-4H3
InChIKeyXAFJJQZOCYXIFK-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.02
Rot. Bonds6

About 1-[(3,5-dimethylphenoxy)methyl]-N,N-diethylpyrazole-3-carboxamide

1-[(3,5-dimethylphenoxy)methyl]-N,N-diethylpyrazole-3-carboxamide (PubChem CID 39854574) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenoxy)methyl]-N,N-diethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3,5-dimethylphenoxy)methyl]-N,N-diethylpyrazole-3-carboxamide
PubChem CID39854574
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-[(3,5-dimethylphenoxy)methyl]-N,N-diethylpyrazole-3-carboxamide
SMILESCCN(CC)C(=O)c1ccn(COc2cc(C)cc(C)c2)n1
InChIInChI=1S/C17H23N3O2/c1-5-19(6-2)17(21)16-7-8-20(18-16)12-22-15-10-13(3)9-14(4)11-15/h7-11H,5-6,12H2,1-4H3
InChIKeyXAFJJQZOCYXIFK-UHFFFAOYSA-N
XLogP3.02
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenoxy)methyl]-N,N-diethylpyrazole-3-carboxamide?
The IUPAC name of 1-[(3,5-dimethylphenoxy)methyl]-N,N-diethylpyrazole-3-carboxamide (CID 39854574) is 1-[(3,5-dimethylphenoxy)methyl]-N,N-diethylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3,5-dimethylphenoxy)methyl]-N,N-diethylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(3,5-dimethylphenoxy)methyl]-N,N-diethylpyrazole-3-carboxamide is CCN(CC)C(=O)c1ccn(COc2cc(C)cc(C)c2)n1.
What is the InChIKey of 1-[(3,5-dimethylphenoxy)methyl]-N,N-diethylpyrazole-3-carboxamide?
The InChIKey is XAFJJQZOCYXIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-5-19(6-2)17(21)16-7-8-20(18-16)12-22-15-10-13(3)9-14(4)11-15/h7-11H,5-6,12H2,1-4H3.
What are the key properties of 1-[(3,5-dimethylphenoxy)methyl]-N,N-diethylpyrazole-3-carboxamide?
1-[(3,5-dimethylphenoxy)methyl]-N,N-diethylpyrazole-3-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenoxy)methyl]-N,N-diethylpyrazole-3-carboxamide is sourced from PubChem (CID 39854574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).