ethyl 2-[1-methyl-4-[5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetate

C15H21F3N2O2 — CID 151598226

IUPACethyl 2-[1-methyl-4-[5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetate
SMILESCCOC(=O)CC1(C)CCC(n2nccc2C(F)(F)F)CC1
InChIInChI=1S/C15H21F3N2O2/c1-3-22-13(21)10-14(2)7-4-11(5-8-14)20-12(6-9-19-20)15(16,17)18/h6,9,11H,3-5,7-8,10H2,1-2H3
InChIKeyQJXRGPKFDXBBRC-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.98
Rot. Bonds4

About ethyl 2-[1-methyl-4-[5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetate

ethyl 2-[1-methyl-4-[5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetate (PubChem CID 151598226) has the molecular formula C15H21F3N2O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is ethyl 2-[1-methyl-4-[5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-methyl-4-[5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetate
PubChem CID151598226
Molecular FormulaC15H21F3N2O2
Molecular Weight318.34 g/mol
Exact Mass318.16
IUPAC Nameethyl 2-[1-methyl-4-[5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetate
SMILESCCOC(=O)CC1(C)CCC(n2nccc2C(F)(F)F)CC1
InChIInChI=1S/C15H21F3N2O2/c1-3-22-13(21)10-14(2)7-4-11(5-8-14)20-12(6-9-19-20)15(16,17)18/h6,9,11H,3-5,7-8,10H2,1-2H3
InChIKeyQJXRGPKFDXBBRC-UHFFFAOYSA-N
XLogP3.98
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-methyl-4-[5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[1-methyl-4-[5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetate (CID 151598226) is ethyl 2-[1-methyl-4-[5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[1-methyl-4-[5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[1-methyl-4-[5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetate is CCOC(=O)CC1(C)CCC(n2nccc2C(F)(F)F)CC1.
What is the InChIKey of ethyl 2-[1-methyl-4-[5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetate?
The InChIKey is QJXRGPKFDXBBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O2/c1-3-22-13(21)10-14(2)7-4-11(5-8-14)20-12(6-9-19-20)15(16,17)18/h6,9,11H,3-5,7-8,10H2,1-2H3.
What are the key properties of ethyl 2-[1-methyl-4-[5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetate?
ethyl 2-[1-methyl-4-[5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetate has a molecular weight of 318.34 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-methyl-4-[5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetate is sourced from PubChem (CID 151598226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).