ethyl 2-(2,2-difluoropropyl)pyrazole-3-carboxylate;ethyl 2-(2-oxopropyl)pyrazole-3-carboxylate

C18H24F2N4O5 — CID 165020409

IUPACethyl 2-(2,2-difluoropropyl)pyrazole-3-carboxylate;ethyl 2-(2-oxopropyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccnn1CC(C)(F)F.CCOC(=O)c1ccnn1CC(C)=O
InChIInChI=1S/C9H12F2N2O2.C9H12N2O3/c1-3-15-8(14)7-4-5-12-13(7)6-9(2,10)11;1-3-14-9(13)8-4-5-10-11(8)6-7(2)12/h4-5H,3,6H2,1-2H3;4-5H,3,6H2,1-2H3
InChIKeyLBQBHKJMORRZNG-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.36
Rot. Bonds8

About ethyl 2-(2,2-difluoropropyl)pyrazole-3-carboxylate;ethyl 2-(2-oxopropyl)pyrazole-3-carboxylate

ethyl 2-(2,2-difluoropropyl)pyrazole-3-carboxylate;ethyl 2-(2-oxopropyl)pyrazole-3-carboxylate (PubChem CID 165020409) has the molecular formula C18H24F2N4O5 and a molecular weight of 414.41 g/mol. Its IUPAC name is ethyl 2-(2,2-difluoropropyl)pyrazole-3-carboxylate;ethyl 2-(2-oxopropyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,2-difluoropropyl)pyrazole-3-carboxylate;ethyl 2-(2-oxopropyl)pyrazole-3-carboxylate
PubChem CID165020409
Molecular FormulaC18H24F2N4O5
Molecular Weight414.41 g/mol
Exact Mass414.17
IUPAC Nameethyl 2-(2,2-difluoropropyl)pyrazole-3-carboxylate;ethyl 2-(2-oxopropyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccnn1CC(C)(F)F.CCOC(=O)c1ccnn1CC(C)=O
InChIInChI=1S/C9H12F2N2O2.C9H12N2O3/c1-3-15-8(14)7-4-5-12-13(7)6-9(2,10)11;1-3-14-9(13)8-4-5-10-11(8)6-7(2)12/h4-5H,3,6H2,1-2H3;4-5H,3,6H2,1-2H3
InChIKeyLBQBHKJMORRZNG-UHFFFAOYSA-N
XLogP2.36
TPSA105.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-difluoropropyl)pyrazole-3-carboxylate;ethyl 2-(2-oxopropyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 2-(2,2-difluoropropyl)pyrazole-3-carboxylate;ethyl 2-(2-oxopropyl)pyrazole-3-carboxylate (CID 165020409) is ethyl 2-(2,2-difluoropropyl)pyrazole-3-carboxylate;ethyl 2-(2-oxopropyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-(2,2-difluoropropyl)pyrazole-3-carboxylate;ethyl 2-(2-oxopropyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-(2,2-difluoropropyl)pyrazole-3-carboxylate;ethyl 2-(2-oxopropyl)pyrazole-3-carboxylate is CCOC(=O)c1ccnn1CC(C)(F)F.CCOC(=O)c1ccnn1CC(C)=O.
What is the InChIKey of ethyl 2-(2,2-difluoropropyl)pyrazole-3-carboxylate;ethyl 2-(2-oxopropyl)pyrazole-3-carboxylate?
The InChIKey is LBQBHKJMORRZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O2.C9H12N2O3/c1-3-15-8(14)7-4-5-12-13(7)6-9(2,10)11;1-3-14-9(13)8-4-5-10-11(8)6-7(2)12/h4-5H,3,6H2,1-2H3;4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(2,2-difluoropropyl)pyrazole-3-carboxylate;ethyl 2-(2-oxopropyl)pyrazole-3-carboxylate?
ethyl 2-(2,2-difluoropropyl)pyrazole-3-carboxylate;ethyl 2-(2-oxopropyl)pyrazole-3-carboxylate has a molecular weight of 414.41 g/mol, XLogP of 2.36, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-difluoropropyl)pyrazole-3-carboxylate;ethyl 2-(2-oxopropyl)pyrazole-3-carboxylate is sourced from PubChem (CID 165020409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).