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

C14H23N3O3S — CID 136544377

IUPAC3-tert-butyl-1-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC2(C)CCS(=O)(=O)C2)c(C(C)(C)C)n1
InChIInChI=1S/C14H23N3O3S/c1-13(2,3)11-10(8-17(5)16-11)12(18)15-14(4)6-7-21(19,20)9-14/h8H,6-7,9H2,1-5H3,(H,15,18)
InChIKeyHCSVEAJOIZMCMU-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.02
Rot. Bonds2

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

3-tert-butyl-1-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide (PubChem CID 136544377) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide
PubChem CID136544377
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name3-tert-butyl-1-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC2(C)CCS(=O)(=O)C2)c(C(C)(C)C)n1
InChIInChI=1S/C14H23N3O3S/c1-13(2,3)11-10(8-17(5)16-11)12(18)15-14(4)6-7-21(19,20)9-14/h8H,6-7,9H2,1-5H3,(H,15,18)
InChIKeyHCSVEAJOIZMCMU-UHFFFAOYSA-N
XLogP1.02
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-N,2-N-bis[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzene-1,2-dicarboxamide
CID 2362502
2-hydroxy-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716580
2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide
CID 51112656
5-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 63859452
2-hydroxy-4-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716599
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 94014684
6-(ethylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide
CID 62174844
4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716553
N-(3-methyl-1,1-dioxothiolan-3-yl)-2H-triazole-4-carboxamide
CID 112733233
2-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 107358572
4-amino-1,3-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-5-carboxamide
CID 66124389
4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylpyrazole-3-carboxamide
CID 119032239

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 3-tert-butyl-1-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide (CID 136544377) is 3-tert-butyl-1-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-tert-butyl-1-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 3-tert-butyl-1-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide is Cn1cc(C(=O)NC2(C)CCS(=O)(=O)C2)c(C(C)(C)C)n1.
What is the InChIKey of 3-tert-butyl-1-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide?
The InChIKey is HCSVEAJOIZMCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-13(2,3)11-10(8-17(5)16-11)12(18)15-14(4)6-7-21(19,20)9-14/h8H,6-7,9H2,1-5H3,(H,15,18).
What are the key properties of 3-tert-butyl-1-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide?
3-tert-butyl-1-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide has a molecular weight of 313.42 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 136544377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).