ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate

C18H19F3N2O3 — CID 71568556

IUPACethyl 5-(2-methyl-4-oxobutan-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(C)(C)CC=O
InChIInChI=1S/C18H19F3N2O3/c1-4-26-16(25)14-11-22-23(15(14)17(2,3)8-9-24)13-7-5-6-12(10-13)18(19,20)21/h5-7,9-11H,4,8H2,1-3H3
InChIKeyRXBNXNWBNUNKBT-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.93
Rot. Bonds6

About ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate

ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate (PubChem CID 71568556) has the molecular formula C18H19F3N2O3 and a molecular weight of 368.36 g/mol. Its IUPAC name is ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-methyl-4-oxobutan-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
PubChem CID71568556
Molecular FormulaC18H19F3N2O3
Molecular Weight368.36 g/mol
Exact Mass368.13
IUPAC Nameethyl 5-(2-methyl-4-oxobutan-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(C)(C)CC=O
InChIInChI=1S/C18H19F3N2O3/c1-4-26-16(25)14-11-22-23(15(14)17(2,3)8-9-24)13-7-5-6-12(10-13)18(19,20)21/h5-7,9-11H,4,8H2,1-3H3
InChIKeyRXBNXNWBNUNKBT-UHFFFAOYSA-N
XLogP3.93
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-phenylpyrazole-4-carboxylate
CID 71568268
ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54513433
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 2805607
ethyl 5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 46743357
tert-butyl N-[2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]ethyl]carbamate
CID 52778135
ethyl 1-[3-[4-(methylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119732809
N-ethyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 51335286
ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 168653430
N-(4-ethylphenyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 31808268
N-[3-(aminomethyl)pentan-3-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 119571003
ethyl 1-methyl-5-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate
CID 56541312

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate (CID 71568556) is ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(C)(C)CC=O.
What is the InChIKey of ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The InChIKey is RXBNXNWBNUNKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O3/c1-4-26-16(25)14-11-22-23(15(14)17(2,3)8-9-24)13-7-5-6-12(10-13)18(19,20)21/h5-7,9-11H,4,8H2,1-3H3.
What are the key properties of ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate has a molecular weight of 368.36 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 71568556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).