1-ethyl-3-methyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4,5-diamine

C9H15F3N4S — CID 106426553

IUPAC1-ethyl-3-methyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4,5-diamine
SMILESCCn1nc(C)c(N)c1NCCSC(F)(F)F
InChIInChI=1S/C9H15F3N4S/c1-3-16-8(7(13)6(2)15-16)14-4-5-17-9(10,11)12/h14H,3-5,13H2,1-2H3
InChIKeyDBETZYMKQJJRFV-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.46
Rot. Bonds5

About 1-ethyl-3-methyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4,5-diamine

1-ethyl-3-methyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4,5-diamine (PubChem CID 106426553) has the molecular formula C9H15F3N4S and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-ethyl-3-methyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4,5-diamine.

Molecular Properties

Compound Name1-ethyl-3-methyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4,5-diamine
PubChem CID106426553
Molecular FormulaC9H15F3N4S
Molecular Weight268.31 g/mol
Exact Mass268.10
IUPAC Name1-ethyl-3-methyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4,5-diamine
SMILESCCn1nc(C)c(N)c1NCCSC(F)(F)F
InChIInChI=1S/C9H15F3N4S/c1-3-16-8(7(13)6(2)15-16)14-4-5-17-9(10,11)12/h14H,3-5,13H2,1-2H3
InChIKeyDBETZYMKQJJRFV-UHFFFAOYSA-N
XLogP2.46
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.46
H-Bond Donors ≤ 52
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 1-ethyl-3-methyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4,5-diamine?
The IUPAC name of 1-ethyl-3-methyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4,5-diamine (CID 106426553) is 1-ethyl-3-methyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4,5-diamine.
What is the SMILES notation for 1-ethyl-3-methyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4,5-diamine?
The canonical SMILES for 1-ethyl-3-methyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4,5-diamine is CCn1nc(C)c(N)c1NCCSC(F)(F)F.
What is the InChIKey of 1-ethyl-3-methyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4,5-diamine?
The InChIKey is DBETZYMKQJJRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4S/c1-3-16-8(7(13)6(2)15-16)14-4-5-17-9(10,11)12/h14H,3-5,13H2,1-2H3.
What are the key properties of 1-ethyl-3-methyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4,5-diamine?
1-ethyl-3-methyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4,5-diamine has a molecular weight of 268.31 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4,5-diamine is sourced from PubChem (CID 106426553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).