ethyl (5S)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate

C7H9F3N2O2 — CID 99990033

IUPACethyl (5S)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN[C@H](C(F)(F)F)C1
InChIInChI=1S/C7H9F3N2O2/c1-2-14-6(13)4-3-5(12-11-4)7(8,9)10/h5,12H,2-3H2,1H3/t5-/m0/s1
InChIKeyUUEAOTVKNBBSTO-YFKPBYRVSA-N
MW210.15 g/mol
LogP0.83
Rot. Bonds2

About ethyl (5S)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate

ethyl (5S)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate (PubChem CID 99990033) has the molecular formula C7H9F3N2O2 and a molecular weight of 210.15 g/mol. Its IUPAC name is ethyl (5S)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
PubChem CID99990033
Molecular FormulaC7H9F3N2O2
Molecular Weight210.15 g/mol
Exact Mass210.06
IUPAC Nameethyl (5S)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN[C@H](C(F)(F)F)C1
InChIInChI=1S/C7H9F3N2O2/c1-2-14-6(13)4-3-5(12-11-4)7(8,9)10/h5,12H,2-3H2,1H3/t5-/m0/s1
InChIKeyUUEAOTVKNBBSTO-YFKPBYRVSA-N
XLogP0.83
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5R)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone
CID 99990046
ethyl 5,5-bis(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate
CID 15134949
ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 155731721
ethane;ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 155731720
diethyl 2-fluoro-2-(4-oxoazetidin-2-yl)propanedioate
CID 91547006
ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 22064077
4-O-tert-butyl 2-O-ethyl 3H-pyrrole-2,4-dicarboxylate
CID 58278635
5-O-tert-butyl 3-O-ethyl (3aS,6aR)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3,5-dicarboxylate
CID 86311029
ethyl 2-sulfanylidene-1,5-dihydroimidazole-4-carboxylate
CID 97050355
ethyl 4H-triazole-5-carboxylate
CID 97300974
ethyl (3aS,6aS)-5-ethyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7258900
ethyl (3S)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 86337014

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl (5S)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate (CID 99990033) is ethyl (5S)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl (5S)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl (5S)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate is CCOC(=O)C1=NN[C@H](C(F)(F)F)C1.
What is the InChIKey of ethyl (5S)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The InChIKey is UUEAOTVKNBBSTO-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H9F3N2O2/c1-2-14-6(13)4-3-5(12-11-4)7(8,9)10/h5,12H,2-3H2,1H3/t5-/m0/s1.
What are the key properties of ethyl (5S)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
ethyl (5S)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate has a molecular weight of 210.15 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 99990033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).