3-(2-methylpropylsulfonyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]propanamide

C13H23N3O3S — CID 71875501

IUPAC3-(2-methylpropylsulfonyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]propanamide
SMILESCc1cnn(CCNC(=O)CCS(=O)(=O)CC(C)C)c1
InChIInChI=1S/C13H23N3O3S/c1-11(2)10-20(18,19)7-4-13(17)14-5-6-16-9-12(3)8-15-16/h8-9,11H,4-7,10H2,1-3H3,(H,14,17)
InChIKeyJXMLXKQIXKGBNJ-UHFFFAOYSA-N
MW301.41 g/mol
LogP0.77
Rot. Bonds8

About 3-(2-methylpropylsulfonyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]propanamide

3-(2-methylpropylsulfonyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]propanamide (PubChem CID 71875501) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-(2-methylpropylsulfonyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(2-methylpropylsulfonyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]propanamide
PubChem CID71875501
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name3-(2-methylpropylsulfonyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]propanamide
SMILESCc1cnn(CCNC(=O)CCS(=O)(=O)CC(C)C)c1
InChIInChI=1S/C13H23N3O3S/c1-11(2)10-20(18,19)7-4-13(17)14-5-6-16-9-12(3)8-15-16/h8-9,11H,4-7,10H2,1-3H3,(H,14,17)
InChIKeyJXMLXKQIXKGBNJ-UHFFFAOYSA-N
XLogP0.77
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropylsulfonyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]propanamide?
The IUPAC name of 3-(2-methylpropylsulfonyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]propanamide (CID 71875501) is 3-(2-methylpropylsulfonyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]propanamide.
What is the SMILES notation for 3-(2-methylpropylsulfonyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]propanamide?
The canonical SMILES for 3-(2-methylpropylsulfonyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]propanamide is Cc1cnn(CCNC(=O)CCS(=O)(=O)CC(C)C)c1.
What is the InChIKey of 3-(2-methylpropylsulfonyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]propanamide?
The InChIKey is JXMLXKQIXKGBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-11(2)10-20(18,19)7-4-13(17)14-5-6-16-9-12(3)8-15-16/h8-9,11H,4-7,10H2,1-3H3,(H,14,17).
What are the key properties of 3-(2-methylpropylsulfonyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]propanamide?
3-(2-methylpropylsulfonyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]propanamide has a molecular weight of 301.41 g/mol, XLogP of 0.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylsulfonyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]propanamide is sourced from PubChem (CID 71875501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).