3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid

C11H6ClF3N2O3 — CID 136928612

IUPAC3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2c(O)cc(C(F)(F)F)cc2Cl)n[nH]1
InChIInChI=1S/C11H6ClF3N2O3/c12-5-1-4(11(13,14)15)2-8(18)9(5)6-3-7(10(19)20)17-16-6/h1-3,18H,(H,16,17)(H,19,20)
InChIKeyIAIAJLJHXOQALA-UHFFFAOYSA-N
MW306.63 g/mol
LogP3.15
Rot. Bonds2

About 3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid

3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 136928612) has the molecular formula C11H6ClF3N2O3 and a molecular weight of 306.63 g/mol. Its IUPAC name is 3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID136928612
Molecular FormulaC11H6ClF3N2O3
Molecular Weight306.63 g/mol
Exact Mass306.00
IUPAC Name3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2c(O)cc(C(F)(F)F)cc2Cl)n[nH]1
InChIInChI=1S/C11H6ClF3N2O3/c12-5-1-4(11(13,14)15)2-8(18)9(5)6-3-7(10(19)20)17-16-6/h1-3,18H,(H,16,17)(H,19,20)
InChIKeyIAIAJLJHXOQALA-UHFFFAOYSA-N
XLogP3.15
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid (CID 136928612) is 3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2c(O)cc(C(F)(F)F)cc2Cl)n[nH]1.
What is the InChIKey of 3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is IAIAJLJHXOQALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N2O3/c12-5-1-4(11(13,14)15)2-8(18)9(5)6-3-7(10(19)20)17-16-6/h1-3,18H,(H,16,17)(H,19,20).
What are the key properties of 3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 306.63 g/mol, XLogP of 3.15, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 136928612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).