N-(2-tert-butylsulfanylethyl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide

C13H23N3O2S — CID 71931580

IUPACN-(2-tert-butylsulfanylethyl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide
SMILESCOc1c(C(=O)NCCSC(C)(C)C)c(C)nn1C
InChIInChI=1S/C13H23N3O2S/c1-9-10(12(18-6)16(5)15-9)11(17)14-7-8-19-13(2,3)4/h7-8H2,1-6H3,(H,14,17)
InChIKeyDIWCYZIXFYPLLN-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.00
Rot. Bonds5

About N-(2-tert-butylsulfanylethyl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide

N-(2-tert-butylsulfanylethyl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 71931580) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide
PubChem CID71931580
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC NameN-(2-tert-butylsulfanylethyl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide
SMILESCOc1c(C(=O)NCCSC(C)(C)C)c(C)nn1C
InChIInChI=1S/C13H23N3O2S/c1-9-10(12(18-6)16(5)15-9)11(17)14-7-8-19-13(2,3)4/h7-8H2,1-6H3,(H,14,17)
InChIKeyDIWCYZIXFYPLLN-UHFFFAOYSA-N
XLogP2.00
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide (CID 71931580) is N-(2-tert-butylsulfanylethyl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide is COc1c(C(=O)NCCSC(C)(C)C)c(C)nn1C.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is DIWCYZIXFYPLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-9-10(12(18-6)16(5)15-9)11(17)14-7-8-19-13(2,3)4/h7-8H2,1-6H3,(H,14,17).
What are the key properties of N-(2-tert-butylsulfanylethyl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide?
N-(2-tert-butylsulfanylethyl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 285.41 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 71931580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).