ethyl 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate

C15H15F3N2O3 — CID 23646848

IUPACethyl 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C15H15F3N2O3/c1-4-22-14(21)13-9(2)19-20(10(13)3)11-5-7-12(8-6-11)23-15(16,17)18/h5-8H,4H2,1-3H3
InChIKeyDYVAJWMMWBDROM-UHFFFAOYSA-N
MW328.29 g/mol
LogP3.56
Rot. Bonds4

About ethyl 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate

ethyl 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate (PubChem CID 23646848) has the molecular formula C15H15F3N2O3 and a molecular weight of 328.29 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
PubChem CID23646848
Molecular FormulaC15H15F3N2O3
Molecular Weight328.29 g/mol
Exact Mass328.10
IUPAC Nameethyl 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C15H15F3N2O3/c1-4-22-14(21)13-9(2)19-20(10(13)3)11-5-7-12(8-6-11)23-15(16,17)18/h5-8H,4H2,1-3H3
InChIKeyDYVAJWMMWBDROM-UHFFFAOYSA-N
XLogP3.56
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate (CID 23646848) is ethyl 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2ccc(OC(F)(F)F)cc2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
The InChIKey is DYVAJWMMWBDROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3/c1-4-22-14(21)13-9(2)19-20(10(13)3)11-5-7-12(8-6-11)23-15(16,17)18/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
ethyl 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate has a molecular weight of 328.29 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 23646848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).