ethyl 3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate

C12H15F3N2O3 — CID 58542559

IUPACethyl 3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)c(C(O)C2CC2)nn1C
InChIInChI=1S/C12H15F3N2O3/c1-3-20-11(19)9-7(12(13,14)15)8(16-17(9)2)10(18)6-4-5-6/h6,10,18H,3-5H2,1-2H3
InChIKeyCMHQZRQAUUPOBY-UHFFFAOYSA-N
MW292.26 g/mol
LogP2.06
Rot. Bonds4

About ethyl 3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate

ethyl 3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate (PubChem CID 58542559) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is ethyl 3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate
PubChem CID58542559
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Nameethyl 3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)c(C(O)C2CC2)nn1C
InChIInChI=1S/C12H15F3N2O3/c1-3-20-11(19)9-7(12(13,14)15)8(16-17(9)2)10(18)6-4-5-6/h6,10,18H,3-5H2,1-2H3
InChIKeyCMHQZRQAUUPOBY-UHFFFAOYSA-N
XLogP2.06
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate (CID 58542559) is ethyl 3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate is CCOC(=O)c1c(C(F)(F)F)c(C(O)C2CC2)nn1C.
What is the InChIKey of ethyl 3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate?
The InChIKey is CMHQZRQAUUPOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-3-20-11(19)9-7(12(13,14)15)8(16-17(9)2)10(18)6-4-5-6/h6,10,18H,3-5H2,1-2H3.
What are the key properties of ethyl 3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate?
ethyl 3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate has a molecular weight of 292.26 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 58542559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).