ethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate

C12H15F4N3O2 — CID 163396722

IUPACethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2CNCC(F)(F)C2)c1C(F)F
InChIInChI=1S/C12H15F4N3O2/c1-2-21-11(20)8-5-18-19(9(8)10(13)14)7-3-12(15,16)6-17-4-7/h5,7,10,17H,2-4,6H2,1H3
InChIKeyDASIHAWMAMDGNW-UHFFFAOYSA-N
MW309.26 g/mol
LogP2.17
Rot. Bonds4

About ethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate

ethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate (PubChem CID 163396722) has the molecular formula C12H15F4N3O2 and a molecular weight of 309.26 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate
PubChem CID163396722
Molecular FormulaC12H15F4N3O2
Molecular Weight309.26 g/mol
Exact Mass309.11
IUPAC Nameethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2CNCC(F)(F)C2)c1C(F)F
InChIInChI=1S/C12H15F4N3O2/c1-2-21-11(20)8-5-18-19(9(8)10(13)14)7-3-12(15,16)6-17-4-7/h5,7,10,17H,2-4,6H2,1H3
InChIKeyDASIHAWMAMDGNW-UHFFFAOYSA-N
XLogP2.17
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.26
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate (CID 163396722) is ethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C2CNCC(F)(F)C2)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate?
The InChIKey is DASIHAWMAMDGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4N3O2/c1-2-21-11(20)8-5-18-19(9(8)10(13)14)7-3-12(15,16)6-17-4-7/h5,7,10,17H,2-4,6H2,1H3.
What are the key properties of ethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate has a molecular weight of 309.26 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 163396722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).