1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidin-2-one;2-propan-2-yl-1,2-thiazolidine 1,1-dioxide

C19H36N4O3S — CID 158861119

IUPAC1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidin-2-one;2-propan-2-yl-1,2-thiazolidine 1,1-dioxide
SMILESCC(C)N1CCCC1=O.CC(C)N1CCCS1(=O)=O.CC(C)n1cccn1
InChIInChI=1S/C7H13NO.C6H10N2.C6H13NO2S/c1-6(2)8-5-3-4-7(8)9;1-6(2)8-5-3-4-7-8;1-6(2)7-4-3-5-10(7,8)9/h6H,3-5H2,1-2H3;3-6H,1-2H3;6H,3-5H2,1-2H3
InChIKeyJAQZFWHAXRZXEL-UHFFFAOYSA-N
MW400.59 g/mol
LogP2.91
Rot. Bonds3

About 1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidin-2-one;2-propan-2-yl-1,2-thiazolidine 1,1-dioxide

1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidin-2-one;2-propan-2-yl-1,2-thiazolidine 1,1-dioxide (PubChem CID 158861119) has the molecular formula C19H36N4O3S and a molecular weight of 400.59 g/mol. Its IUPAC name is 1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidin-2-one;2-propan-2-yl-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidin-2-one;2-propan-2-yl-1,2-thiazolidine 1,1-dioxide
PubChem CID158861119
Molecular FormulaC19H36N4O3S
Molecular Weight400.59 g/mol
Exact Mass400.25
IUPAC Name1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidin-2-one;2-propan-2-yl-1,2-thiazolidine 1,1-dioxide
SMILESCC(C)N1CCCC1=O.CC(C)N1CCCS1(=O)=O.CC(C)n1cccn1
InChIInChI=1S/C7H13NO.C6H10N2.C6H13NO2S/c1-6(2)8-5-3-4-7(8)9;1-6(2)8-5-3-4-7-8;1-6(2)7-4-3-5-10(7,8)9/h6H,3-5H2,1-2H3;3-6H,1-2H3;6H,3-5H2,1-2H3
InChIKeyJAQZFWHAXRZXEL-UHFFFAOYSA-N
XLogP2.91
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidin-2-one;2-propan-2-yl-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidin-2-one;2-propan-2-yl-1,2-thiazolidine 1,1-dioxide (CID 158861119) is 1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidin-2-one;2-propan-2-yl-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidin-2-one;2-propan-2-yl-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidin-2-one;2-propan-2-yl-1,2-thiazolidine 1,1-dioxide is CC(C)N1CCCC1=O.CC(C)N1CCCS1(=O)=O.CC(C)n1cccn1.
What is the InChIKey of 1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidin-2-one;2-propan-2-yl-1,2-thiazolidine 1,1-dioxide?
The InChIKey is JAQZFWHAXRZXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.C6H10N2.C6H13NO2S/c1-6(2)8-5-3-4-7(8)9;1-6(2)8-5-3-4-7-8;1-6(2)7-4-3-5-10(7,8)9/h6H,3-5H2,1-2H3;3-6H,1-2H3;6H,3-5H2,1-2H3.
What are the key properties of 1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidin-2-one;2-propan-2-yl-1,2-thiazolidine 1,1-dioxide?
1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidin-2-one;2-propan-2-yl-1,2-thiazolidine 1,1-dioxide has a molecular weight of 400.59 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidin-2-one;2-propan-2-yl-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 158861119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).