4-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]butan-2-one

C22H27F3N2O2 — CID 163464265

IUPAC4-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]butan-2-one
SMILESCC(=O)CCc1cc(C)n(Cc2cc(C(F)(F)F)ccc2OCC2CCCC2)n1
InChIInChI=1S/C22H27F3N2O2/c1-15-11-20(9-7-16(2)28)26-27(15)13-18-12-19(22(23,24)25)8-10-21(18)29-14-17-5-3-4-6-17/h8,10-12,17H,3-7,9,13-14H2,1-2H3
InChIKeyBREKNJAUCLCHQC-UHFFFAOYSA-N
MW408.46 g/mol
LogP5.35
Rot. Bonds8

About 4-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]butan-2-one

4-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]butan-2-one (PubChem CID 163464265) has the molecular formula C22H27F3N2O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]butan-2-one.

Molecular Properties

Compound Name4-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]butan-2-one
PubChem CID163464265
Molecular FormulaC22H27F3N2O2
Molecular Weight408.46 g/mol
Exact Mass408.20
IUPAC Name4-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]butan-2-one
SMILESCC(=O)CCc1cc(C)n(Cc2cc(C(F)(F)F)ccc2OCC2CCCC2)n1
InChIInChI=1S/C22H27F3N2O2/c1-15-11-20(9-7-16(2)28)26-27(15)13-18-12-19(22(23,24)25)8-10-21(18)29-14-17-5-3-4-6-17/h8,10-12,17H,3-7,9,13-14H2,1-2H3
InChIKeyBREKNJAUCLCHQC-UHFFFAOYSA-N
XLogP5.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]butan-2-one?
The IUPAC name of 4-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]butan-2-one (CID 163464265) is 4-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]butan-2-one.
What is the SMILES notation for 4-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]butan-2-one?
The canonical SMILES for 4-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]butan-2-one is CC(=O)CCc1cc(C)n(Cc2cc(C(F)(F)F)ccc2OCC2CCCC2)n1.
What is the InChIKey of 4-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]butan-2-one?
The InChIKey is BREKNJAUCLCHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O2/c1-15-11-20(9-7-16(2)28)26-27(15)13-18-12-19(22(23,24)25)8-10-21(18)29-14-17-5-3-4-6-17/h8,10-12,17H,3-7,9,13-14H2,1-2H3.
What are the key properties of 4-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]butan-2-one?
4-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]butan-2-one has a molecular weight of 408.46 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]butan-2-one is sourced from PubChem (CID 163464265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).