ethyl 3-tert-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate

C17H18ClF3N2O2 — CID 141218117

IUPACethyl 3-tert-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(Cl)c(C(F)(F)F)c2)nc1C(C)(C)C
InChIInChI=1S/C17H18ClF3N2O2/c1-5-25-15(24)11-9-23(22-14(11)16(2,3)4)10-6-7-13(18)12(8-10)17(19,20)21/h6-9H,5H2,1-4H3
InChIKeyWHASNLOLRQZQKG-UHFFFAOYSA-N
MW374.79 g/mol
LogP5.02
Rot. Bonds3

About ethyl 3-tert-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate

ethyl 3-tert-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate (PubChem CID 141218117) has the molecular formula C17H18ClF3N2O2 and a molecular weight of 374.79 g/mol. Its IUPAC name is ethyl 3-tert-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-tert-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
PubChem CID141218117
Molecular FormulaC17H18ClF3N2O2
Molecular Weight374.79 g/mol
Exact Mass374.10
IUPAC Nameethyl 3-tert-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(Cl)c(C(F)(F)F)c2)nc1C(C)(C)C
InChIInChI=1S/C17H18ClF3N2O2/c1-5-25-15(24)11-9-23(22-14(11)16(2,3)4)10-6-7-13(18)12(8-10)17(19,20)21/h6-9H,5H2,1-4H3
InChIKeyWHASNLOLRQZQKG-UHFFFAOYSA-N
XLogP5.02
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.79
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-tert-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-tert-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate (CID 141218117) is ethyl 3-tert-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-tert-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-tert-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(Cl)c(C(F)(F)F)c2)nc1C(C)(C)C.
What is the InChIKey of ethyl 3-tert-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The InChIKey is WHASNLOLRQZQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N2O2/c1-5-25-15(24)11-9-23(22-14(11)16(2,3)4)10-6-7-13(18)12(8-10)17(19,20)21/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 3-tert-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
ethyl 3-tert-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate has a molecular weight of 374.79 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-tert-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 141218117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).