sodium 4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate

C11H6F3N2NaO3 — CID 160510816

IUPACsodium 4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
SMILESO=C([O-])c1[nH]nc(-c2cccc(C(F)(F)F)c2)c1O.[Na+]
InChIInChI=1S/C11H7F3N2O3.Na/c12-11(13,14)6-3-1-2-5(4-6)7-9(17)8(10(18)19)16-15-7;/h1-4,17H,(H,15,16)(H,18,19);/q;+1/p-1
InChIKeyQTADUFUBALVHDE-UHFFFAOYSA-M
MW294.16 g/mol
LogP-1.83
Rot. Bonds2

About sodium 4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate

sodium 4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate (PubChem CID 160510816) has the molecular formula C11H6F3N2NaO3 and a molecular weight of 294.16 g/mol. Its IUPAC name is sodium 4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namesodium 4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
PubChem CID160510816
Molecular FormulaC11H6F3N2NaO3
Molecular Weight294.16 g/mol
Exact Mass294.02
IUPAC Namesodium 4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
SMILESO=C([O-])c1[nH]nc(-c2cccc(C(F)(F)F)c2)c1O.[Na+]
InChIInChI=1S/C11H7F3N2O3.Na/c12-11(13,14)6-3-1-2-5(4-6)7-9(17)8(10(18)19)16-15-7;/h1-4,17H,(H,15,16)(H,18,19);/q;+1/p-1
InChIKeyQTADUFUBALVHDE-UHFFFAOYSA-M
XLogP-1.83
TPSA89.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 5-1.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]pyridin-3-ol
CID 133092048
3-methyl-4-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
CID 10682335
5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenol
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methyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
CID 121205112
2-hydroxy-1-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-one
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CID 62111840

Frequently Asked Questions

What is the IUPAC name of sodium 4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of sodium 4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate (CID 160510816) is sodium 4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for sodium 4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for sodium 4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate is O=C([O-])c1[nH]nc(-c2cccc(C(F)(F)F)c2)c1O.[Na+].
What is the InChIKey of sodium 4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate?
The InChIKey is QTADUFUBALVHDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H7F3N2O3.Na/c12-11(13,14)6-3-1-2-5(4-6)7-9(17)8(10(18)19)16-15-7;/h1-4,17H,(H,15,16)(H,18,19);/q;+1/p-1.
What are the key properties of sodium 4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate?
sodium 4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate has a molecular weight of 294.16 g/mol, XLogP of -1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 160510816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).