N-methyl-N-phenyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]ethanethioamide

C16H16F3N3S — CID 164946708

IUPACN-methyl-N-phenyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]ethanethioamide
SMILESCN(C(=S)Cn1nc2c(c1C(F)(F)F)CCC2)c1ccccc1
InChIInChI=1S/C16H16F3N3S/c1-21(11-6-3-2-4-7-11)14(23)10-22-15(16(17,18)19)12-8-5-9-13(12)20-22/h2-4,6-7H,5,8-10H2,1H3
InChIKeyXALMTZHXZDHUQF-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.85
Rot. Bonds3

About N-methyl-N-phenyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]ethanethioamide

N-methyl-N-phenyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]ethanethioamide (PubChem CID 164946708) has the molecular formula C16H16F3N3S and a molecular weight of 339.39 g/mol. Its IUPAC name is N-methyl-N-phenyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]ethanethioamide.

Molecular Properties

Compound NameN-methyl-N-phenyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]ethanethioamide
PubChem CID164946708
Molecular FormulaC16H16F3N3S
Molecular Weight339.39 g/mol
Exact Mass339.10
IUPAC NameN-methyl-N-phenyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]ethanethioamide
SMILESCN(C(=S)Cn1nc2c(c1C(F)(F)F)CCC2)c1ccccc1
InChIInChI=1S/C16H16F3N3S/c1-21(11-6-3-2-4-7-11)14(23)10-22-15(16(17,18)19)12-8-5-9-13(12)20-22/h2-4,6-7H,5,8-10H2,1H3
InChIKeyXALMTZHXZDHUQF-UHFFFAOYSA-N
XLogP3.85
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-phenyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]ethanethioamide?
The IUPAC name of N-methyl-N-phenyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]ethanethioamide (CID 164946708) is N-methyl-N-phenyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]ethanethioamide.
What is the SMILES notation for N-methyl-N-phenyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]ethanethioamide?
The canonical SMILES for N-methyl-N-phenyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]ethanethioamide is CN(C(=S)Cn1nc2c(c1C(F)(F)F)CCC2)c1ccccc1.
What is the InChIKey of N-methyl-N-phenyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]ethanethioamide?
The InChIKey is XALMTZHXZDHUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3S/c1-21(11-6-3-2-4-7-11)14(23)10-22-15(16(17,18)19)12-8-5-9-13(12)20-22/h2-4,6-7H,5,8-10H2,1H3.
What are the key properties of N-methyl-N-phenyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]ethanethioamide?
N-methyl-N-phenyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]ethanethioamide has a molecular weight of 339.39 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-phenyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]ethanethioamide is sourced from PubChem (CID 164946708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).