ethyl 5-(difluoromethyl)-1-piperidin-3-ylpyrazole-4-carboxylate

C12H17F2N3O2 — CID 163396657

IUPACethyl 5-(difluoromethyl)-1-piperidin-3-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2CCCNC2)c1C(F)F
InChIInChI=1S/C12H17F2N3O2/c1-2-19-12(18)9-7-16-17(10(9)11(13)14)8-4-3-5-15-6-8/h7-8,11,15H,2-6H2,1H3
InChIKeyXTAGGUAMLMHVPY-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.92
Rot. Bonds4

About ethyl 5-(difluoromethyl)-1-piperidin-3-ylpyrazole-4-carboxylate

ethyl 5-(difluoromethyl)-1-piperidin-3-ylpyrazole-4-carboxylate (PubChem CID 163396657) has the molecular formula C12H17F2N3O2 and a molecular weight of 273.28 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-piperidin-3-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-piperidin-3-ylpyrazole-4-carboxylate
PubChem CID163396657
Molecular FormulaC12H17F2N3O2
Molecular Weight273.28 g/mol
Exact Mass273.13
IUPAC Nameethyl 5-(difluoromethyl)-1-piperidin-3-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2CCCNC2)c1C(F)F
InChIInChI=1S/C12H17F2N3O2/c1-2-19-12(18)9-7-16-17(10(9)11(13)14)8-4-3-5-15-6-8/h7-8,11,15H,2-6H2,1H3
InChIKeyXTAGGUAMLMHVPY-UHFFFAOYSA-N
XLogP1.92
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-piperidin-3-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-piperidin-3-ylpyrazole-4-carboxylate (CID 163396657) is ethyl 5-(difluoromethyl)-1-piperidin-3-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-piperidin-3-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-piperidin-3-ylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C2CCCNC2)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-piperidin-3-ylpyrazole-4-carboxylate?
The InChIKey is XTAGGUAMLMHVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O2/c1-2-19-12(18)9-7-16-17(10(9)11(13)14)8-4-3-5-15-6-8/h7-8,11,15H,2-6H2,1H3.
What are the key properties of ethyl 5-(difluoromethyl)-1-piperidin-3-ylpyrazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-piperidin-3-ylpyrazole-4-carboxylate has a molecular weight of 273.28 g/mol, XLogP of 1.92, 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-piperidin-3-ylpyrazole-4-carboxylate is sourced from PubChem (CID 163396657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).