ethyl 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylate

C10H11F5N2O3 — CID 118141473

IUPACethyl 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(=O)n(CCC(F)(F)C(F)(F)F)[nH]1
InChIInChI=1S/C10H11F5N2O3/c1-2-20-8(19)6-5-7(18)17(16-6)4-3-9(11,12)10(13,14)15/h5,16H,2-4H2,1H3
InChIKeyFMIFFRBBBFCPCN-UHFFFAOYSA-N
MW302.20 g/mol
LogP1.94
Rot. Bonds5

About ethyl 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylate

ethyl 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylate (PubChem CID 118141473) has the molecular formula C10H11F5N2O3 and a molecular weight of 302.20 g/mol. Its IUPAC name is ethyl 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylate
PubChem CID118141473
Molecular FormulaC10H11F5N2O3
Molecular Weight302.20 g/mol
Exact Mass302.07
IUPAC Nameethyl 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(=O)n(CCC(F)(F)C(F)(F)F)[nH]1
InChIInChI=1S/C10H11F5N2O3/c1-2-20-8(19)6-5-7(18)17(16-6)4-3-9(11,12)10(13,14)15/h5,16H,2-4H2,1H3
InChIKeyFMIFFRBBBFCPCN-UHFFFAOYSA-N
XLogP1.94
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze ethyl 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-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

Related Compounds

Ethyl 2-[5-hydroxy-3-(trifluoromethyl)pyrazolyl]acetate
CID 4766909
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 2-(3,3-difluoropentyl)-3-oxo-1H-pyrazole-5-carboxylate
CID 123279708
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
1-Ethoxycarbonylmethyl-5-hydroxy-1H-pyrazole-3-carboxylic acid ethyl ester
CID 21062966
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-isopropyl-1H-pyrazole-3-carboxylate
CID 46942337
methyl 5-hydroxy-1-isopropyl-1H-pyrazole-3-carboxylate
CID 57438547

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylate (CID 118141473) is ethyl 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(=O)n(CCC(F)(F)C(F)(F)F)[nH]1.
What is the InChIKey of ethyl 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylate?
The InChIKey is FMIFFRBBBFCPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F5N2O3/c1-2-20-8(19)6-5-7(18)17(16-6)4-3-9(11,12)10(13,14)15/h5,16H,2-4H2,1H3.
What are the key properties of ethyl 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylate?
ethyl 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylate has a molecular weight of 302.20 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 118141473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).