lithium 1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate

C6H4F3LiN2O2 — CID 171808216

IUPAClithium 1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate
SMILESO=C([O-])c1cnn(CC(F)(F)F)c1.[Li+]
InChIInChI=1S/C6H5F3N2O2.Li/c7-6(8,9)3-11-2-4(1-10-11)5(12)13;/h1-2H,3H2,(H,12,13);/q;+1/p-1
InChIKeyMOHIPIUVFJEFNS-UHFFFAOYSA-M
MW200.04 g/mol
LogP-3.19
Rot. Bonds2

About lithium 1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate

lithium 1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate (PubChem CID 171808216) has the molecular formula C6H4F3LiN2O2 and a molecular weight of 200.04 g/mol. Its IUPAC name is lithium 1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namelithium 1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate
PubChem CID171808216
Molecular FormulaC6H4F3LiN2O2
Molecular Weight200.04 g/mol
Exact Mass200.04
IUPAC Namelithium 1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate
SMILESO=C([O-])c1cnn(CC(F)(F)F)c1.[Li+]
InChIInChI=1S/C6H5F3N2O2.Li/c7-6(8,9)3-11-2-4(1-10-11)5(12)13;/h1-2H,3H2,(H,12,13);/q;+1/p-1
InChIKeyMOHIPIUVFJEFNS-UHFFFAOYSA-M
XLogP-3.19
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.04
LogP ≤ 5-3.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,2-difluoropropyl)pyrazole-4-carboxylic acid
CID 84662382
1-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]ethanone
CID 84659607
1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidamide;hydrochloride
CID 75422064
N-[(1-phenylcyclopentyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 119044290
N-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 124863557
1-methylpyrazole-4-carboxylate
CID 6979031
N-[(2R)-2-morpholin-4-yl-2-phenylethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 124732897
4-(bromomethyl)-1-(2,2,2-trifluoroethyl)pyrazole
CID 121207449
3,3-dimethyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]butanamide
CID 95741403
4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(trifluoromethyl)benzoic acid
CID 162677627
sodium 1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
CID 140578642
N-[(2S)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 124860900

Frequently Asked Questions

What is the IUPAC name of lithium 1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate?
The IUPAC name of lithium 1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate (CID 171808216) is lithium 1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate.
What is the SMILES notation for lithium 1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate?
The canonical SMILES for lithium 1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate is O=C([O-])c1cnn(CC(F)(F)F)c1.[Li+].
What is the InChIKey of lithium 1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate?
The InChIKey is MOHIPIUVFJEFNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5F3N2O2.Li/c7-6(8,9)3-11-2-4(1-10-11)5(12)13;/h1-2H,3H2,(H,12,13);/q;+1/p-1.
What are the key properties of lithium 1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate?
lithium 1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate has a molecular weight of 200.04 g/mol, XLogP of -3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 171808216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).