3-ethyl-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-amine

C9H14F3N3S — CID 107462954

IUPAC3-ethyl-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-amine
SMILESCCc1nn(C)cc1NCCSC(F)(F)F
InChIInChI=1S/C9H14F3N3S/c1-3-7-8(6-15(2)14-7)13-4-5-16-9(10,11)12/h6,13H,3-5H2,1-2H3
InChIKeyJQLWGEOIFQRWRA-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.65
Rot. Bonds5

About 3-ethyl-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-amine

3-ethyl-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-amine (PubChem CID 107462954) has the molecular formula C9H14F3N3S and a molecular weight of 253.29 g/mol. Its IUPAC name is 3-ethyl-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-amine.

Molecular Properties

Compound Name3-ethyl-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-amine
PubChem CID107462954
Molecular FormulaC9H14F3N3S
Molecular Weight253.29 g/mol
Exact Mass253.09
IUPAC Name3-ethyl-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-amine
SMILESCCc1nn(C)cc1NCCSC(F)(F)F
InChIInChI=1S/C9H14F3N3S/c1-3-7-8(6-15(2)14-7)13-4-5-16-9(10,11)12/h6,13H,3-5H2,1-2H3
InChIKeyJQLWGEOIFQRWRA-UHFFFAOYSA-N
XLogP2.65
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.65
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 3-ethyl-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-amine?
The IUPAC name of 3-ethyl-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-amine (CID 107462954) is 3-ethyl-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-amine.
What is the SMILES notation for 3-ethyl-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-amine?
The canonical SMILES for 3-ethyl-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-amine is CCc1nn(C)cc1NCCSC(F)(F)F.
What is the InChIKey of 3-ethyl-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-amine?
The InChIKey is JQLWGEOIFQRWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3S/c1-3-7-8(6-15(2)14-7)13-4-5-16-9(10,11)12/h6,13H,3-5H2,1-2H3.
What are the key properties of 3-ethyl-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-amine?
3-ethyl-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-amine has a molecular weight of 253.29 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-amine is sourced from PubChem (CID 107462954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).