5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide

C20H21N3O3S — CID 25286870

IUPAC5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide
SMILESCC(=O)c1cccc(OCc2cc(C(=O)N(C)Cc3sccc3C)n[nH]2)c1
InChIInChI=1S/C20H21N3O3S/c1-13-7-8-27-19(13)11-23(3)20(25)18-10-16(21-22-18)12-26-17-6-4-5-15(9-17)14(2)24/h4-10H,11-12H2,1-3H3,(H,21,22)
InChIKeyFGSHPWGHENBEIH-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.83
Rot. Bonds7

About 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide

5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide (PubChem CID 25286870) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide
PubChem CID25286870
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide
SMILESCC(=O)c1cccc(OCc2cc(C(=O)N(C)Cc3sccc3C)n[nH]2)c1
InChIInChI=1S/C20H21N3O3S/c1-13-7-8-27-19(13)11-23(3)20(25)18-10-16(21-22-18)12-26-17-6-4-5-15(9-17)14(2)24/h4-10H,11-12H2,1-3H3,(H,21,22)
InChIKeyFGSHPWGHENBEIH-UHFFFAOYSA-N
XLogP3.83
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide (CID 25286870) is 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide is CC(=O)c1cccc(OCc2cc(C(=O)N(C)Cc3sccc3C)n[nH]2)c1.
What is the InChIKey of 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide?
The InChIKey is FGSHPWGHENBEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-13-7-8-27-19(13)11-23(3)20(25)18-10-16(21-22-18)12-26-17-6-4-5-15(9-17)14(2)24/h4-10H,11-12H2,1-3H3,(H,21,22).
What are the key properties of 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide?
5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 25286870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).