ethyl 1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carboxylate

C13H17F3N2O2 — CID 58020607

IUPACethyl 1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2CCCCC2)nc1C(F)(F)F
InChIInChI=1S/C13H17F3N2O2/c1-2-20-12(19)10-8-18(9-6-4-3-5-7-9)17-11(10)13(14,15)16/h8-9H,2-7H2,1H3
InChIKeyCVTCOXJDZIWGAN-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.58
Rot. Bonds3

About ethyl 1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 58020607) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is ethyl 1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID58020607
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Nameethyl 1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2CCCCC2)nc1C(F)(F)F
InChIInChI=1S/C13H17F3N2O2/c1-2-20-12(19)10-8-18(9-6-4-3-5-7-9)17-11(10)13(14,15)16/h8-9H,2-7H2,1H3
InChIKeyCVTCOXJDZIWGAN-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 58020607) is ethyl 1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(C2CCCCC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is CVTCOXJDZIWGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-2-20-12(19)10-8-18(9-6-4-3-5-7-9)17-11(10)13(14,15)16/h8-9H,2-7H2,1H3.
What are the key properties of ethyl 1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 290.29 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 58020607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).