N-butyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide

C13H18F3N3O — CID 3136373

IUPACN-butyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide
SMILESCCCCNC(=O)Cn1nc(C(F)(F)F)c2c1CCC2
InChIInChI=1S/C13H18F3N3O/c1-2-3-7-17-11(20)8-19-10-6-4-5-9(10)12(18-19)13(14,15)16/h2-8H2,1H3,(H,17,20)
InChIKeyNPDYZSICSFGHEM-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.31
Rot. Bonds5

About N-butyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide

N-butyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide (PubChem CID 3136373) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is N-butyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide
PubChem CID3136373
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC NameN-butyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide
SMILESCCCCNC(=O)Cn1nc(C(F)(F)F)c2c1CCC2
InChIInChI=1S/C13H18F3N3O/c1-2-3-7-17-11(20)8-19-10-6-4-5-9(10)12(18-19)13(14,15)16/h2-8H2,1H3,(H,17,20)
InChIKeyNPDYZSICSFGHEM-UHFFFAOYSA-N
XLogP2.31
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-butyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide?
The IUPAC name of N-butyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide (CID 3136373) is N-butyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-butyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide?
The canonical SMILES for N-butyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide is CCCCNC(=O)Cn1nc(C(F)(F)F)c2c1CCC2.
What is the InChIKey of N-butyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide?
The InChIKey is NPDYZSICSFGHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-2-3-7-17-11(20)8-19-10-6-4-5-9(10)12(18-19)13(14,15)16/h2-8H2,1H3,(H,17,20).
What are the key properties of N-butyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide?
N-butyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide has a molecular weight of 289.30 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 3136373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).