3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide

C9H12F3N3OS — CID 113232969

IUPAC3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide
SMILESCc1n[nH]c(C)c1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C9H12F3N3OS/c1-5-7(6(2)15-14-5)8(16)13-3-4-17-9(10,11)12/h3-4H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyXLPQAZYCYAAOEM-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.01
Rot. Bonds4

About 3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide

3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide (PubChem CID 113232969) has the molecular formula C9H12F3N3OS and a molecular weight of 267.28 g/mol. Its IUPAC name is 3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide
PubChem CID113232969
Molecular FormulaC9H12F3N3OS
Molecular Weight267.28 g/mol
Exact Mass267.07
IUPAC Name3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide
SMILESCc1n[nH]c(C)c1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C9H12F3N3OS/c1-5-7(6(2)15-14-5)8(16)13-3-4-17-9(10,11)12/h3-4H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyXLPQAZYCYAAOEM-UHFFFAOYSA-N
XLogP2.01
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide (CID 113232969) is 3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide is Cc1n[nH]c(C)c1C(=O)NCCSC(F)(F)F.
What is the InChIKey of 3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide?
The InChIKey is XLPQAZYCYAAOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3OS/c1-5-7(6(2)15-14-5)8(16)13-3-4-17-9(10,11)12/h3-4H2,1-2H3,(H,13,16)(H,14,15).
What are the key properties of 3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide?
3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide has a molecular weight of 267.28 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 113232969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).