ethyl 2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetate

C20H23F3N2O2 — CID 25126784

IUPACethyl 2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(c2ccc(-c3cc(C(F)(F)F)[nH]n3)cc2)CC1
InChIInChI=1S/C20H23F3N2O2/c1-2-27-19(26)11-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17-12-18(25-24-17)20(21,22)23/h7-10,12-14H,2-6,11H2,1H3,(H,24,25)
InChIKeyDJJYFKBZFAFCOI-UHFFFAOYSA-N
MW380.41 g/mol
LogP5.32
Rot. Bonds5

About ethyl 2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetate

ethyl 2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetate (PubChem CID 25126784) has the molecular formula C20H23F3N2O2 and a molecular weight of 380.41 g/mol. Its IUPAC name is ethyl 2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetate
PubChem CID25126784
Molecular FormulaC20H23F3N2O2
Molecular Weight380.41 g/mol
Exact Mass380.17
IUPAC Nameethyl 2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(c2ccc(-c3cc(C(F)(F)F)[nH]n3)cc2)CC1
InChIInChI=1S/C20H23F3N2O2/c1-2-27-19(26)11-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17-12-18(25-24-17)20(21,22)23/h7-10,12-14H,2-6,11H2,1H3,(H,24,25)
InChIKeyDJJYFKBZFAFCOI-UHFFFAOYSA-N
XLogP5.32
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.41
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetate (CID 25126784) is ethyl 2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetate is CCOC(=O)CC1CCC(c2ccc(-c3cc(C(F)(F)F)[nH]n3)cc2)CC1.
What is the InChIKey of ethyl 2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetate?
The InChIKey is DJJYFKBZFAFCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O2/c1-2-27-19(26)11-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17-12-18(25-24-17)20(21,22)23/h7-10,12-14H,2-6,11H2,1H3,(H,24,25).
What are the key properties of ethyl 2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetate?
ethyl 2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetate has a molecular weight of 380.41 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetate is sourced from PubChem (CID 25126784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).