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

C9H11F3N2O3 — CID 118141423

IUPACethyl 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(=O)n(CCC(F)(F)F)[nH]1
InChIInChI=1S/C9H11F3N2O3/c1-2-17-8(16)6-5-7(15)14(13-6)4-3-9(10,11)12/h5,13H,2-4H2,1H3
InChIKeyYSOKCHYCYXLKRA-UHFFFAOYSA-N
MW252.19 g/mol
LogP1.31
Rot. Bonds4

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

ethyl 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate (PubChem CID 118141423) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is ethyl 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate
PubChem CID118141423
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Nameethyl 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(=O)n(CCC(F)(F)F)[nH]1
InChIInChI=1S/C9H11F3N2O3/c1-2-17-8(16)6-5-7(15)14(13-6)4-3-9(10,11)12/h5,13H,2-4H2,1H3
InChIKeyYSOKCHYCYXLKRA-UHFFFAOYSA-N
XLogP1.31
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-methyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate
CID 12492952
ethyl 1-ethyl-3-hydroxy-1H-pyrazole-5-carboxylate
CID 75409812
Ethyl 2-[5-hydroxy-3-(trifluoromethyl)pyrazolyl]acetate
CID 4766909
ethyl 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate
CID 53654179
trifluoromethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate
CID 57712981
ethyl 2-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]acetate
CID 66022558
2-(2,2-difluoropropyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 71102533
ethyl 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylate
CID 118141473
ethyl 2-(3,3-difluoropentyl)-3-oxo-1H-pyrazole-5-carboxylate
CID 123279708
ethyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate
CID 145162890
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate (CID 118141423) is ethyl 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(=O)n(CCC(F)(F)F)[nH]1.
What is the InChIKey of ethyl 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate?
The InChIKey is YSOKCHYCYXLKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c1-2-17-8(16)6-5-7(15)14(13-6)4-3-9(10,11)12/h5,13H,2-4H2,1H3.
What are the key properties of ethyl 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate?
ethyl 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate has a molecular weight of 252.19 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 118141423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).