ethyl 1-(1-bicyclo[2.1.1]hexanylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxylate

C14H17F3N2O2 — CID 171772235

IUPACethyl 1-(1-bicyclo[2.1.1]hexanylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)cnn1CC12CCC(C1)C2
InChIInChI=1S/C14H17F3N2O2/c1-2-21-12(20)11-10(14(15,16)17)7-18-19(11)8-13-4-3-9(5-13)6-13/h7,9H,2-6,8H2,1H3
InChIKeyUAKFGGMKEFNYGX-UHFFFAOYSA-N
MW302.30 g/mol
LogP3.27
Rot. Bonds4

About ethyl 1-(1-bicyclo[2.1.1]hexanylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxylate

ethyl 1-(1-bicyclo[2.1.1]hexanylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxylate (PubChem CID 171772235) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is ethyl 1-(1-bicyclo[2.1.1]hexanylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-bicyclo[2.1.1]hexanylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxylate
PubChem CID171772235
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Nameethyl 1-(1-bicyclo[2.1.1]hexanylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)cnn1CC12CCC(C1)C2
InChIInChI=1S/C14H17F3N2O2/c1-2-21-12(20)11-10(14(15,16)17)7-18-19(11)8-13-4-3-9(5-13)6-13/h7,9H,2-6,8H2,1H3
InChIKeyUAKFGGMKEFNYGX-UHFFFAOYSA-N
XLogP3.27
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-bicyclo[2.1.1]hexanylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(1-bicyclo[2.1.1]hexanylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxylate (CID 171772235) is ethyl 1-(1-bicyclo[2.1.1]hexanylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(1-bicyclo[2.1.1]hexanylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(1-bicyclo[2.1.1]hexanylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxylate is CCOC(=O)c1c(C(F)(F)F)cnn1CC12CCC(C1)C2.
What is the InChIKey of ethyl 1-(1-bicyclo[2.1.1]hexanylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxylate?
The InChIKey is UAKFGGMKEFNYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-2-21-12(20)11-10(14(15,16)17)7-18-19(11)8-13-4-3-9(5-13)6-13/h7,9H,2-6,8H2,1H3.
What are the key properties of ethyl 1-(1-bicyclo[2.1.1]hexanylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxylate?
ethyl 1-(1-bicyclo[2.1.1]hexanylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxylate has a molecular weight of 302.30 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-bicyclo[2.1.1]hexanylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 171772235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).