ethyl 1-tert-butyl-4-ethyl-5-[[5-formyl-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylate

C19H22F3N3O4 — CID 142394854

IUPACethyl 1-tert-butyl-4-ethyl-5-[[5-formyl-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)(C)C)c(Oc2cncc(C=O)c2C(F)(F)F)c1CC
InChIInChI=1S/C19H22F3N3O4/c1-6-12-15(17(27)28-7-2)24-25(18(3,4)5)16(12)29-13-9-23-8-11(10-26)14(13)19(20,21)22/h8-10H,6-7H2,1-5H3
InChIKeyVWCUDAUNIYHVNZ-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.40
Rot. Bonds6

About ethyl 1-tert-butyl-4-ethyl-5-[[5-formyl-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylate

ethyl 1-tert-butyl-4-ethyl-5-[[5-formyl-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylate (PubChem CID 142394854) has the molecular formula C19H22F3N3O4 and a molecular weight of 413.40 g/mol. Its IUPAC name is ethyl 1-tert-butyl-4-ethyl-5-[[5-formyl-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyl-4-ethyl-5-[[5-formyl-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylate
PubChem CID142394854
Molecular FormulaC19H22F3N3O4
Molecular Weight413.40 g/mol
Exact Mass413.16
IUPAC Nameethyl 1-tert-butyl-4-ethyl-5-[[5-formyl-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)(C)C)c(Oc2cncc(C=O)c2C(F)(F)F)c1CC
InChIInChI=1S/C19H22F3N3O4/c1-6-12-15(17(27)28-7-2)24-25(18(3,4)5)16(12)29-13-9-23-8-11(10-26)14(13)19(20,21)22/h8-10H,6-7H2,1-5H3
InChIKeyVWCUDAUNIYHVNZ-UHFFFAOYSA-N
XLogP4.40
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-tert-butyl-4-ethyl-5-[[5-formyl-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-tert-butyl-4-ethyl-5-[[5-formyl-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylate (CID 142394854) is ethyl 1-tert-butyl-4-ethyl-5-[[5-formyl-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyl-4-ethyl-5-[[5-formyl-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-tert-butyl-4-ethyl-5-[[5-formyl-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylate is CCOC(=O)c1nn(C(C)(C)C)c(Oc2cncc(C=O)c2C(F)(F)F)c1CC.
What is the InChIKey of ethyl 1-tert-butyl-4-ethyl-5-[[5-formyl-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylate?
The InChIKey is VWCUDAUNIYHVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O4/c1-6-12-15(17(27)28-7-2)24-25(18(3,4)5)16(12)29-13-9-23-8-11(10-26)14(13)19(20,21)22/h8-10H,6-7H2,1-5H3.
What are the key properties of ethyl 1-tert-butyl-4-ethyl-5-[[5-formyl-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylate?
ethyl 1-tert-butyl-4-ethyl-5-[[5-formyl-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylate has a molecular weight of 413.40 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-tert-butyl-4-ethyl-5-[[5-formyl-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylate is sourced from PubChem (CID 142394854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).