ethyl 4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate

C13H17F3N2O2 — CID 156823436

IUPACethyl 4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2ccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H17F3N2O2/c1-2-20-12(19)9-3-5-10(6-4-9)18-8-7-11(17-18)13(14,15)16/h7-10H,2-6H2,1H3
InChIKeyPEVXGVBFFWTFGS-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.20
Rot. Bonds3

About ethyl 4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate

ethyl 4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 156823436) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is ethyl 4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
PubChem CID156823436
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Nameethyl 4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2ccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H17F3N2O2/c1-2-20-12(19)9-3-5-10(6-4-9)18-8-7-11(17-18)13(14,15)16/h7-10H,2-6H2,1H3
InChIKeyPEVXGVBFFWTFGS-UHFFFAOYSA-N
XLogP3.20
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate (CID 156823436) is ethyl 4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(n2ccc(C(F)(F)F)n2)CC1.
What is the InChIKey of ethyl 4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is PEVXGVBFFWTFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-2-20-12(19)9-3-5-10(6-4-9)18-8-7-11(17-18)13(14,15)16/h7-10H,2-6H2,1H3.
What are the key properties of ethyl 4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
ethyl 4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 290.29 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 156823436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).