1-tert-butyl-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide

C12H19N3O3S — CID 47266062

IUPAC1-tert-butyl-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide
SMILESCC(C)(C)n1cc(C(=O)NC2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C12H19N3O3S/c1-12(2,3)15-7-9(6-13-15)11(16)14-10-4-5-19(17,18)8-10/h6-7,10H,4-5,8H2,1-3H3,(H,14,16)
InChIKeyAZIZHMFQRVCRRT-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.56
Rot. Bonds2

About 1-tert-butyl-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide

1-tert-butyl-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide (PubChem CID 47266062) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-tert-butyl-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide
PubChem CID47266062
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name1-tert-butyl-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide
SMILESCC(C)(C)n1cc(C(=O)NC2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C12H19N3O3S/c1-12(2,3)15-7-9(6-13-15)11(16)14-10-4-5-19(17,18)8-10/h6-7,10H,4-5,8H2,1-3H3,(H,14,16)
InChIKeyAZIZHMFQRVCRRT-UHFFFAOYSA-N
XLogP0.56
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide (CID 47266062) is 1-tert-butyl-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide is CC(C)(C)n1cc(C(=O)NC2CCS(=O)(=O)C2)cn1.
What is the InChIKey of 1-tert-butyl-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide?
The InChIKey is AZIZHMFQRVCRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-12(2,3)15-7-9(6-13-15)11(16)14-10-4-5-19(17,18)8-10/h6-7,10H,4-5,8H2,1-3H3,(H,14,16).
What are the key properties of 1-tert-butyl-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide?
1-tert-butyl-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide has a molecular weight of 285.37 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 47266062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).