ethyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxylate

C9H11F3N2O2 — CID 19754722

IUPACethyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nn(C)c1C
InChIInChI=1S/C9H11F3N2O2/c1-4-16-8(15)6-5(2)14(3)13-7(6)9(10,11)12/h4H2,1-3H3
InChIKeyJCICOJBPAGGALF-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.92
Rot. Bonds2

About ethyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 19754722) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is ethyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID19754722
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Nameethyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nn(C)c1C
InChIInChI=1S/C9H11F3N2O2/c1-4-16-8(15)6-5(2)14(3)13-7(6)9(10,11)12/h4H2,1-3H3
InChIKeyJCICOJBPAGGALF-UHFFFAOYSA-N
XLogP1.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 19754722) is ethyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1c(C(F)(F)F)nn(C)c1C.
What is the InChIKey of ethyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is JCICOJBPAGGALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-4-16-8(15)6-5(2)14(3)13-7(6)9(10,11)12/h4H2,1-3H3.
What are the key properties of ethyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 236.19 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 19754722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).