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

C10H14F3N3OS — CID 70743235

IUPAC1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-carboxamide
SMILESCC(C)n1cc(C(=O)NCCSC(F)(F)F)cn1
InChIInChI=1S/C10H14F3N3OS/c1-7(2)16-6-8(5-15-16)9(17)14-3-4-18-10(11,12)13/h5-7H,3-4H2,1-2H3,(H,14,17)
InChIKeyQLRYESLGGQGCDU-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.45
Rot. Bonds5

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

1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-carboxamide (PubChem CID 70743235) has the molecular formula C10H14F3N3OS and a molecular weight of 281.30 g/mol. Its IUPAC name is 1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-carboxamide
PubChem CID70743235
Molecular FormulaC10H14F3N3OS
Molecular Weight281.30 g/mol
Exact Mass281.08
IUPAC Name1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-carboxamide
SMILESCC(C)n1cc(C(=O)NCCSC(F)(F)F)cn1
InChIInChI=1S/C10H14F3N3OS/c1-7(2)16-6-8(5-15-16)9(17)14-3-4-18-10(11,12)13/h5-7H,3-4H2,1-2H3,(H,14,17)
InChIKeyQLRYESLGGQGCDU-UHFFFAOYSA-N
XLogP2.45
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-carboxamide (CID 70743235) is 1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-carboxamide is CC(C)n1cc(C(=O)NCCSC(F)(F)F)cn1.
What is the InChIKey of 1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-carboxamide?
The InChIKey is QLRYESLGGQGCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3OS/c1-7(2)16-6-8(5-15-16)9(17)14-3-4-18-10(11,12)13/h5-7H,3-4H2,1-2H3,(H,14,17).
What are the key properties of 1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-carboxamide?
1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-carboxamide has a molecular weight of 281.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 70743235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).