methyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate

C8H11F3N2O3 — CID 3152031

IUPACmethyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCCC1=NN(C(=O)OC)C(O)(C(F)(F)F)C1
InChIInChI=1S/C8H11F3N2O3/c1-3-5-4-7(15,8(9,10)11)13(12-5)6(14)16-2/h15H,3-4H2,1-2H3
InChIKeyBLFSAEYTQHBBBJ-UHFFFAOYSA-N
MW240.18 g/mol
LogP1.48
Rot. Bonds1

About methyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate

methyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (PubChem CID 3152031) has the molecular formula C8H11F3N2O3 and a molecular weight of 240.18 g/mol. Its IUPAC name is methyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
PubChem CID3152031
Molecular FormulaC8H11F3N2O3
Molecular Weight240.18 g/mol
Exact Mass240.07
IUPAC Namemethyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCCC1=NN(C(=O)OC)C(O)(C(F)(F)F)C1
InChIInChI=1S/C8H11F3N2O3/c1-3-5-4-7(15,8(9,10)11)13(12-5)6(14)16-2/h15H,3-4H2,1-2H3
InChIKeyBLFSAEYTQHBBBJ-UHFFFAOYSA-N
XLogP1.48
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The IUPAC name of methyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (CID 3152031) is methyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.
What is the SMILES notation for methyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The canonical SMILES for methyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is CCC1=NN(C(=O)OC)C(O)(C(F)(F)F)C1.
What is the InChIKey of methyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The InChIKey is BLFSAEYTQHBBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O3/c1-3-5-4-7(15,8(9,10)11)13(12-5)6(14)16-2/h15H,3-4H2,1-2H3.
What are the key properties of methyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
methyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate has a molecular weight of 240.18 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is sourced from PubChem (CID 3152031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).