5-[3-(methoxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide

C12H20N4OS — CID 64598322

IUPAC5-[3-(methoxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCOCC1CCN(c2c(C(N)=S)c(C)nn2C)C1
InChIInChI=1S/C12H20N4OS/c1-8-10(11(13)18)12(15(2)14-8)16-5-4-9(6-16)7-17-3/h9H,4-7H2,1-3H3,(H2,13,18)
InChIKeyYBSBFZFTRJSDCK-UHFFFAOYSA-N
MW268.39 g/mol
LogP0.84
Rot. Bonds4

About 5-[3-(methoxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide

5-[3-(methoxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 64598322) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 5-[3-(methoxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-[3-(methoxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID64598322
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name5-[3-(methoxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCOCC1CCN(c2c(C(N)=S)c(C)nn2C)C1
InChIInChI=1S/C12H20N4OS/c1-8-10(11(13)18)12(15(2)14-8)16-5-4-9(6-16)7-17-3/h9H,4-7H2,1-3H3,(H2,13,18)
InChIKeyYBSBFZFTRJSDCK-UHFFFAOYSA-N
XLogP0.84
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-[3-(methoxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-[3-(methoxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide (CID 64598322) is 5-[3-(methoxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-[3-(methoxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-[3-(methoxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide is COCC1CCN(c2c(C(N)=S)c(C)nn2C)C1.
What is the InChIKey of 5-[3-(methoxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is YBSBFZFTRJSDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-8-10(11(13)18)12(15(2)14-8)16-5-4-9(6-16)7-17-3/h9H,4-7H2,1-3H3,(H2,13,18).
What are the key properties of 5-[3-(methoxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide?
5-[3-(methoxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 268.39 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methoxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 64598322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).