N-[2-(trifluoromethylsulfanyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

C12H18F3N3OS — CID 70764608

IUPACN-[2-(trifluoromethylsulfanyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)NCCSC(F)(F)F
InChIInChI=1S/C12H18F3N3OS/c1-8-10(9(2)18(3)17-8)4-5-11(19)16-6-7-20-12(13,14)15/h4-7H2,1-3H3,(H,16,19)
InChIKeyIGXDMCMHZGTNSI-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.34
Rot. Bonds6

About N-[2-(trifluoromethylsulfanyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

N-[2-(trifluoromethylsulfanyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 70764608) has the molecular formula C12H18F3N3OS and a molecular weight of 309.36 g/mol. Its IUPAC name is N-[2-(trifluoromethylsulfanyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[2-(trifluoromethylsulfanyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID70764608
Molecular FormulaC12H18F3N3OS
Molecular Weight309.36 g/mol
Exact Mass309.11
IUPAC NameN-[2-(trifluoromethylsulfanyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)NCCSC(F)(F)F
InChIInChI=1S/C12H18F3N3OS/c1-8-10(9(2)18(3)17-8)4-5-11(19)16-6-7-20-12(13,14)15/h4-7H2,1-3H3,(H,16,19)
InChIKeyIGXDMCMHZGTNSI-UHFFFAOYSA-N
XLogP2.34
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.34
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 N-[2-(trifluoromethylsulfanyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 70764608) is N-[2-(trifluoromethylsulfanyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-[2-(trifluoromethylsulfanyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[2-(trifluoromethylsulfanyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1CCC(=O)NCCSC(F)(F)F.
What is the InChIKey of N-[2-(trifluoromethylsulfanyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is IGXDMCMHZGTNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3OS/c1-8-10(9(2)18(3)17-8)4-5-11(19)16-6-7-20-12(13,14)15/h4-7H2,1-3H3,(H,16,19).
What are the key properties of N-[2-(trifluoromethylsulfanyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
N-[2-(trifluoromethylsulfanyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 309.36 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethylsulfanyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 70764608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).