2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-methylpyrazolidine-1-carbothioamide

C14H23N5OS — CID 3872086

IUPAC2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-methylpyrazolidine-1-carbothioamide
SMILESCNC(=S)N1CCCN1C(=O)c1cc(C(C)(C)C)nn1C
InChIInChI=1S/C14H23N5OS/c1-14(2,3)11-9-10(17(5)16-11)12(20)18-7-6-8-19(18)13(21)15-4/h9H,6-8H2,1-5H3,(H,15,21)
InChIKeyZPNFFGAKZPDTRI-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.28
Rot. Bonds1

About 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-methylpyrazolidine-1-carbothioamide

2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-methylpyrazolidine-1-carbothioamide (PubChem CID 3872086) has the molecular formula C14H23N5OS and a molecular weight of 309.44 g/mol. Its IUPAC name is 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-methylpyrazolidine-1-carbothioamide.

Molecular Properties

Compound Name2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-methylpyrazolidine-1-carbothioamide
PubChem CID3872086
Molecular FormulaC14H23N5OS
Molecular Weight309.44 g/mol
Exact Mass309.16
IUPAC Name2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-methylpyrazolidine-1-carbothioamide
SMILESCNC(=S)N1CCCN1C(=O)c1cc(C(C)(C)C)nn1C
InChIInChI=1S/C14H23N5OS/c1-14(2,3)11-9-10(17(5)16-11)12(20)18-7-6-8-19(18)13(21)15-4/h9H,6-8H2,1-5H3,(H,15,21)
InChIKeyZPNFFGAKZPDTRI-UHFFFAOYSA-N
XLogP1.28
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.28
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 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-methylpyrazolidine-1-carbothioamide?
The IUPAC name of 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-methylpyrazolidine-1-carbothioamide (CID 3872086) is 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-methylpyrazolidine-1-carbothioamide.
What is the SMILES notation for 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-methylpyrazolidine-1-carbothioamide?
The canonical SMILES for 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-methylpyrazolidine-1-carbothioamide is CNC(=S)N1CCCN1C(=O)c1cc(C(C)(C)C)nn1C.
What is the InChIKey of 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-methylpyrazolidine-1-carbothioamide?
The InChIKey is ZPNFFGAKZPDTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS/c1-14(2,3)11-9-10(17(5)16-11)12(20)18-7-6-8-19(18)13(21)15-4/h9H,6-8H2,1-5H3,(H,15,21).
What are the key properties of 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-methylpyrazolidine-1-carbothioamide?
2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-methylpyrazolidine-1-carbothioamide has a molecular weight of 309.44 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-methylpyrazolidine-1-carbothioamide is sourced from PubChem (CID 3872086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).