1,3-dimethyl-5-pyrrolidin-1-ylpyrazole-4-carbothioamide

C10H16N4S — CID 63757362

IUPAC1,3-dimethyl-5-pyrrolidin-1-ylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(N2CCCC2)c1C(N)=S
InChIInChI=1S/C10H16N4S/c1-7-8(9(11)15)10(13(2)12-7)14-5-3-4-6-14/h3-6H2,1-2H3,(H2,11,15)
InChIKeyJDZNVVUIESPFNU-UHFFFAOYSA-N
MW224.33 g/mol
LogP0.96
Rot. Bonds2

About 1,3-dimethyl-5-pyrrolidin-1-ylpyrazole-4-carbothioamide

1,3-dimethyl-5-pyrrolidin-1-ylpyrazole-4-carbothioamide (PubChem CID 63757362) has the molecular formula C10H16N4S and a molecular weight of 224.33 g/mol. Its IUPAC name is 1,3-dimethyl-5-pyrrolidin-1-ylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-pyrrolidin-1-ylpyrazole-4-carbothioamide
PubChem CID63757362
Molecular FormulaC10H16N4S
Molecular Weight224.33 g/mol
Exact Mass224.11
IUPAC Name1,3-dimethyl-5-pyrrolidin-1-ylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(N2CCCC2)c1C(N)=S
InChIInChI=1S/C10H16N4S/c1-7-8(9(11)15)10(13(2)12-7)14-5-3-4-6-14/h3-6H2,1-2H3,(H2,11,15)
InChIKeyJDZNVVUIESPFNU-UHFFFAOYSA-N
XLogP0.96
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-pyrrolidin-1-ylpyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-pyrrolidin-1-ylpyrazole-4-carbothioamide (CID 63757362) is 1,3-dimethyl-5-pyrrolidin-1-ylpyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-pyrrolidin-1-ylpyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-pyrrolidin-1-ylpyrazole-4-carbothioamide is Cc1nn(C)c(N2CCCC2)c1C(N)=S.
What is the InChIKey of 1,3-dimethyl-5-pyrrolidin-1-ylpyrazole-4-carbothioamide?
The InChIKey is JDZNVVUIESPFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4S/c1-7-8(9(11)15)10(13(2)12-7)14-5-3-4-6-14/h3-6H2,1-2H3,(H2,11,15).
What are the key properties of 1,3-dimethyl-5-pyrrolidin-1-ylpyrazole-4-carbothioamide?
1,3-dimethyl-5-pyrrolidin-1-ylpyrazole-4-carbothioamide has a molecular weight of 224.33 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-pyrrolidin-1-ylpyrazole-4-carbothioamide is sourced from PubChem (CID 63757362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).