ethyl 5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate

C11H15F3N2O2 — CID 150845366

IUPACethyl 5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)n[nH]c1CC(C)C
InChIInChI=1S/C11H15F3N2O2/c1-4-18-10(17)8-7(5-6(2)3)15-16-9(8)11(12,13)14/h6H,4-5H2,1-3H3,(H,15,16)
InChIKeyKOWNIDLJTUCWOT-UHFFFAOYSA-N
MW264.25 g/mol
LogP2.80
Rot. Bonds4

About ethyl 5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate

ethyl 5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate (PubChem CID 150845366) has the molecular formula C11H15F3N2O2 and a molecular weight of 264.25 g/mol. Its IUPAC name is ethyl 5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
PubChem CID150845366
Molecular FormulaC11H15F3N2O2
Molecular Weight264.25 g/mol
Exact Mass264.11
IUPAC Nameethyl 5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)n[nH]c1CC(C)C
InChIInChI=1S/C11H15F3N2O2/c1-4-18-10(17)8-7(5-6(2)3)15-16-9(8)11(12,13)14/h6H,4-5H2,1-3H3,(H,15,16)
InChIKeyKOWNIDLJTUCWOT-UHFFFAOYSA-N
XLogP2.80
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 215436
Ethyl 3-methyl-5-(nonafluorobutyl)-1H-pyrazole-4-carboxylate
CID 658697
ethyl 3-cyclopentyl-5-propyl-1H-pyrazole-4-carboxylate
CID 172435055
ethyl 5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 69129338
Ethyl 3-acetyl-5-methyl-1H-pyrazole-4-carboxylate
CID 12333114
Ethyl 3-amino-5-(perfluoroethyl)-1h-pyrazole-4-carboxylate
CID 176453019
methyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 46835606
5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 53430191
ethyl 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylate
CID 66583237
3-(difluoromethyl)-5-propyl-1H-pyrazole-4-carboxylic acid
CID 66583238
ethyl 3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylate
CID 66583540
3-[chloro(difluoro)methyl]-5-propyl-1H-pyrazole-4-carboxylic acid
CID 66583677

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate (CID 150845366) is ethyl 5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(C(F)(F)F)n[nH]c1CC(C)C.
What is the InChIKey of ethyl 5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The InChIKey is KOWNIDLJTUCWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2/c1-4-18-10(17)8-7(5-6(2)3)15-16-9(8)11(12,13)14/h6H,4-5H2,1-3H3,(H,15,16).
What are the key properties of ethyl 5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
ethyl 5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate has a molecular weight of 264.25 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 150845366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).