ethyl 5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

C19H23F3N2O2S — CID 170872038

IUPACethyl 5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nn(C)c1SCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H23F3N2O2S/c1-6-26-17(25)14-15(19(20,21)22)23-24(5)16(14)27-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3
InChIKeyDTDFFGREMDBRLB-UHFFFAOYSA-N
MW400.47 g/mol
LogP5.21
Rot. Bonds5

About ethyl 5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 170872038) has the molecular formula C19H23F3N2O2S and a molecular weight of 400.47 g/mol. Its IUPAC name is ethyl 5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID170872038
Molecular FormulaC19H23F3N2O2S
Molecular Weight400.47 g/mol
Exact Mass400.14
IUPAC Nameethyl 5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nn(C)c1SCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H23F3N2O2S/c1-6-26-17(25)14-15(19(20,21)22)23-24(5)16(14)27-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3
InChIKeyDTDFFGREMDBRLB-UHFFFAOYSA-N
XLogP5.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-3-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid
CID 170872259
2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanamine
CID 170887777
5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
CID 87821423
ethyl 4-amino-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 125041878
ethyl 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 122377273
N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 24865554
ethyl 1-methyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
CID 88925181
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 4-(4-cyanophenyl)-7-ethyl-2-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate
CID 69308143
ethyl 4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzoate
CID 162378409
ethyl 5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxylate
CID 162444726
(4-tert-butylphenyl)methyl 2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate
CID 14536090

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 170872038) is ethyl 5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1c(C(F)(F)F)nn(C)c1SCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is DTDFFGREMDBRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O2S/c1-6-26-17(25)14-15(19(20,21)22)23-24(5)16(14)27-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3.
What are the key properties of ethyl 5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 400.47 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 170872038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).