ethyl 2-(3,3-difluoropentyl)-3-oxo-1H-pyrazole-5-carboxylate

C11H16F2N2O3 — CID 123279708

IUPACethyl 2-(3,3-difluoropentyl)-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(=O)n(CCC(F)(F)CC)[nH]1
InChIInChI=1S/C11H16F2N2O3/c1-3-11(12,13)5-6-15-9(16)7-8(14-15)10(17)18-4-2/h7,14H,3-6H2,1-2H3
InChIKeySRIYRZCXUWYNDP-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.79
Rot. Bonds6

About ethyl 2-(3,3-difluoropentyl)-3-oxo-1H-pyrazole-5-carboxylate

ethyl 2-(3,3-difluoropentyl)-3-oxo-1H-pyrazole-5-carboxylate (PubChem CID 123279708) has the molecular formula C11H16F2N2O3 and a molecular weight of 262.26 g/mol. Its IUPAC name is ethyl 2-(3,3-difluoropentyl)-3-oxo-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,3-difluoropentyl)-3-oxo-1H-pyrazole-5-carboxylate
PubChem CID123279708
Molecular FormulaC11H16F2N2O3
Molecular Weight262.26 g/mol
Exact Mass262.11
IUPAC Nameethyl 2-(3,3-difluoropentyl)-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(=O)n(CCC(F)(F)CC)[nH]1
InChIInChI=1S/C11H16F2N2O3/c1-3-11(12,13)5-6-15-9(16)7-8(14-15)10(17)18-4-2/h7,14H,3-6H2,1-2H3
InChIKeySRIYRZCXUWYNDP-UHFFFAOYSA-N
XLogP1.79
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate
CID 53654179
ethyl 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate
CID 118141423
ethyl 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylate
CID 118141473
methyl 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate
CID 168175670
methyl 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate
CID 172557974
methyl 3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate
CID 175566014
ethyl 2-(cyanomethyl)-3-oxo-1H-pyrazole-5-carboxylate
CID 21501937
Ethyl 1-(2-cyanoethyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate
CID 21501945
Ethyl 5-hydroxy-1-tetrahydropyran-2-yl-pyrazole-3-carboxylate
CID 21782055
Ethyl 5-hydroxy-1-isopropyl-1H-pyrazole-3-carboxylate
CID 46942337
ethyl 4-amino-2-hexyl-3-oxo-1H-pyrazole-5-carboxylate
CID 54271932
ethyl 1-ethyl-5-hydroxy-1H-pyrazole-3-carboxylate
CID 58907111

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,3-difluoropentyl)-3-oxo-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 2-(3,3-difluoropentyl)-3-oxo-1H-pyrazole-5-carboxylate (CID 123279708) is ethyl 2-(3,3-difluoropentyl)-3-oxo-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3,3-difluoropentyl)-3-oxo-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3,3-difluoropentyl)-3-oxo-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(=O)n(CCC(F)(F)CC)[nH]1.
What is the InChIKey of ethyl 2-(3,3-difluoropentyl)-3-oxo-1H-pyrazole-5-carboxylate?
The InChIKey is SRIYRZCXUWYNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O3/c1-3-11(12,13)5-6-15-9(16)7-8(14-15)10(17)18-4-2/h7,14H,3-6H2,1-2H3.
What are the key properties of ethyl 2-(3,3-difluoropentyl)-3-oxo-1H-pyrazole-5-carboxylate?
ethyl 2-(3,3-difluoropentyl)-3-oxo-1H-pyrazole-5-carboxylate has a molecular weight of 262.26 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3-difluoropentyl)-3-oxo-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 123279708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).