N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide

C7H8F3N3OS — CID 103621099

IUPACN-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCCSC(F)(F)F)c1cn[nH]c1
InChIInChI=1S/C7H8F3N3OS/c8-7(9,10)15-2-1-11-6(14)5-3-12-13-4-5/h3-4H,1-2H2,(H,11,14)(H,12,13)
InChIKeyNTIIHIXYVHMXGE-UHFFFAOYSA-N
MW239.22 g/mol
LogP1.39
Rot. Bonds4

About N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide

N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide (PubChem CID 103621099) has the molecular formula C7H8F3N3OS and a molecular weight of 239.22 g/mol. Its IUPAC name is N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide
PubChem CID103621099
Molecular FormulaC7H8F3N3OS
Molecular Weight239.22 g/mol
Exact Mass239.03
IUPAC NameN-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCCSC(F)(F)F)c1cn[nH]c1
InChIInChI=1S/C7H8F3N3OS/c8-7(9,10)15-2-1-11-6(14)5-3-12-13-4-5/h3-4H,1-2H2,(H,11,14)(H,12,13)
InChIKeyNTIIHIXYVHMXGE-UHFFFAOYSA-N
XLogP1.39
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 51.39
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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Related Compounds

N-ethyl-1H-pyrazole-4-carboxamide
CID 43582334
N-(4,4-difluorocyclohexyl)-1H-pyrazole-4-carboxamide
CID 122160170
N-(3,3-difluorocyclobutyl)-1H-pyrazole-4-carboxamide
CID 126776789
N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
CID 43582804
N-(difluoromethyl)-1H-pyrazole-4-carboxamide
CID 66726653
N-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 66901756
N-(difluoromethyl)-N-methyl-1H-pyrazole-4-carboxamide
CID 68744944
N-(2,2-difluoroethyl)-1H-pyrazole-4-carboxamide
CID 79078834
N-(trifluoromethyl)-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrazole-4-carboxamide
CID 90898393
N-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxamide
CID 91561139
N-methyl-N-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 118051982
(3,3-difluoropyrrolidin-1-yl)-(1H-pyrazol-4-yl)methanone
CID 122269196

Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide (CID 103621099) is N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide is O=C(NCCSC(F)(F)F)c1cn[nH]c1.
What is the InChIKey of N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide?
The InChIKey is NTIIHIXYVHMXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3OS/c8-7(9,10)15-2-1-11-6(14)5-3-12-13-4-5/h3-4H,1-2H2,(H,11,14)(H,12,13).
What are the key properties of N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide?
N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide has a molecular weight of 239.22 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 103621099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).