1-benzyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3,5-trimethylpyrazole-4-carboxamide

C23H26N4O3 — CID 9328183

IUPAC1-benzyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3,5-trimethylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1
InChIInChI=1S/C23H26N4O3/c1-16-22(17(2)27(25-16)14-18-8-6-5-7-9-18)23(29)26(3)15-21(28)24-19-10-12-20(30-4)13-11-19/h5-13H,14-15H2,1-4H3,(H,24,28)
InChIKeyJKUTZQUKPZKVBO-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.27
Rot. Bonds7

About 1-benzyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3,5-trimethylpyrazole-4-carboxamide

1-benzyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 9328183) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-benzyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3,5-trimethylpyrazole-4-carboxamide
PubChem CID9328183
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name1-benzyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3,5-trimethylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1
InChIInChI=1S/C23H26N4O3/c1-16-22(17(2)27(25-16)14-18-8-6-5-7-9-18)23(29)26(3)15-21(28)24-19-10-12-20(30-4)13-11-19/h5-13H,14-15H2,1-4H3,(H,24,28)
InChIKeyJKUTZQUKPZKVBO-UHFFFAOYSA-N
XLogP3.27
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3,5-trimethylpyrazole-4-carboxamide (CID 9328183) is 1-benzyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3,5-trimethylpyrazole-4-carboxamide is COc1ccc(NC(=O)CN(C)C(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1.
What is the InChIKey of 1-benzyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is JKUTZQUKPZKVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-16-22(17(2)27(25-16)14-18-8-6-5-7-9-18)23(29)26(3)15-21(28)24-19-10-12-20(30-4)13-11-19/h5-13H,14-15H2,1-4H3,(H,24,28).
What are the key properties of 1-benzyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3,5-trimethylpyrazole-4-carboxamide?
1-benzyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 9328183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).