N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3,4,5-trimethoxybenzamide

C17H21N3O5 — CID 658941

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)n2nc(C)cc2C)cc(OC)c1OC
InChIInChI=1S/C17H21N3O5/c1-10-6-11(2)20(19-10)15(21)9-18-17(22)12-7-13(23-3)16(25-5)14(8-12)24-4/h6-8H,9H2,1-5H3,(H,18,22)
InChIKeyTYOXLQHKJSCJGA-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.60
Rot. Bonds6

About N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3,4,5-trimethoxybenzamide

N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3,4,5-trimethoxybenzamide (PubChem CID 658941) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3,4,5-trimethoxybenzamide
PubChem CID658941
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)n2nc(C)cc2C)cc(OC)c1OC
InChIInChI=1S/C17H21N3O5/c1-10-6-11(2)20(19-10)15(21)9-18-17(22)12-7-13(23-3)16(25-5)14(8-12)24-4/h6-8H,9H2,1-5H3,(H,18,22)
InChIKeyTYOXLQHKJSCJGA-UHFFFAOYSA-N
XLogP1.60
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3,4,5-trimethoxybenzamide (CID 658941) is N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCC(=O)n2nc(C)cc2C)cc(OC)c1OC.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The InChIKey is TYOXLQHKJSCJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-10-6-11(2)20(19-10)15(21)9-18-17(22)12-7-13(23-3)16(25-5)14(8-12)24-4/h6-8H,9H2,1-5H3,(H,18,22).
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3,4,5-trimethoxybenzamide?
N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 347.37 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 658941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).