3-(2,4-dimethylphenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide

C19H25N3O4S — CID 134043223

IUPAC3-(2,4-dimethylphenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide
SMILESCc1ccc(OCCC(=O)Nc2cc(C)nn2C2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C19H25N3O4S/c1-13-4-5-17(14(2)10-13)26-8-6-19(23)20-18-11-15(3)21-22(18)16-7-9-27(24,25)12-16/h4-5,10-11,16H,6-9,12H2,1-3H3,(H,20,23)
InChIKeyYKFVEPZOTKNUHT-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.58
Rot. Bonds6

About 3-(2,4-dimethylphenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide

3-(2,4-dimethylphenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide (PubChem CID 134043223) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-(2,4-dimethylphenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide.

Molecular Properties

Compound Name3-(2,4-dimethylphenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide
PubChem CID134043223
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name3-(2,4-dimethylphenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide
SMILESCc1ccc(OCCC(=O)Nc2cc(C)nn2C2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C19H25N3O4S/c1-13-4-5-17(14(2)10-13)26-8-6-19(23)20-18-11-15(3)21-22(18)16-7-9-27(24,25)12-16/h4-5,10-11,16H,6-9,12H2,1-3H3,(H,20,23)
InChIKeyYKFVEPZOTKNUHT-UHFFFAOYSA-N
XLogP2.58
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide?
The IUPAC name of 3-(2,4-dimethylphenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide (CID 134043223) is 3-(2,4-dimethylphenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide.
What is the SMILES notation for 3-(2,4-dimethylphenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide?
The canonical SMILES for 3-(2,4-dimethylphenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide is Cc1ccc(OCCC(=O)Nc2cc(C)nn2C2CCS(=O)(=O)C2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide?
The InChIKey is YKFVEPZOTKNUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-13-4-5-17(14(2)10-13)26-8-6-19(23)20-18-11-15(3)21-22(18)16-7-9-27(24,25)12-16/h4-5,10-11,16H,6-9,12H2,1-3H3,(H,20,23).
What are the key properties of 3-(2,4-dimethylphenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide?
3-(2,4-dimethylphenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide has a molecular weight of 391.49 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide is sourced from PubChem (CID 134043223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).