N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]acetamide

C13H21N3O3S — CID 97028513

IUPACN-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]acetamide
SMILESCC(=O)Nc1cc(C(C)(C)C)nn1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H21N3O3S/c1-9(17)14-12-7-11(13(2,3)4)15-16(12)10-5-6-20(18,19)8-10/h7,10H,5-6,8H2,1-4H3,(H,14,17)/t10-/m1/s1
InChIKeyXPGHCDUCLBUZLQ-SNVBAGLBSA-N
MW299.40 g/mol
LogP1.50
Rot. Bonds2

About N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]acetamide

N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]acetamide (PubChem CID 97028513) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]acetamide
PubChem CID97028513
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC NameN-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]acetamide
SMILESCC(=O)Nc1cc(C(C)(C)C)nn1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H21N3O3S/c1-9(17)14-12-7-11(13(2,3)4)15-16(12)10-5-6-20(18,19)8-10/h7,10H,5-6,8H2,1-4H3,(H,14,17)/t10-/m1/s1
InChIKeyXPGHCDUCLBUZLQ-SNVBAGLBSA-N
XLogP1.50
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]cyclopropanecarboxamide
CID 42940634
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]cyclobutanecarboxamide
CID 35785568
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide
CID 30400131
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]pentanamide
CID 35785548
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-chlorobenzamide
CID 33365027
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-pyridin-4-ylacetamide
CID 97344962
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]naphthalene-2-carboxamide
CID 30282998
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-fluorobenzamide
CID 25471752
3-bromo-N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]benzamide
CID 30372814
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide
CID 18146956
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 43042288
3-(3,5-ditert-butylpyrazol-1-yl)thiolane 1,1-dioxide
CID 43531676

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]acetamide?
The IUPAC name of N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]acetamide (CID 97028513) is N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]acetamide is CC(=O)Nc1cc(C(C)(C)C)nn1[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]acetamide?
The InChIKey is XPGHCDUCLBUZLQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-9(17)14-12-7-11(13(2,3)4)15-16(12)10-5-6-20(18,19)8-10/h7,10H,5-6,8H2,1-4H3,(H,14,17)/t10-/m1/s1.
What are the key properties of N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]acetamide?
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]acetamide has a molecular weight of 299.40 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]acetamide is sourced from PubChem (CID 97028513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).