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

C11H6ClF3N2O2 — CID 115111366

IUPAC3-[4-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Cl)cc2C(F)(F)F)n[nH]1
InChIInChI=1S/C11H6ClF3N2O2/c12-5-1-2-6(7(3-5)11(13,14)15)8-4-9(10(18)19)17-16-8/h1-4H,(H,16,17)(H,18,19)
InChIKeyNMNGRSFZPAFRLU-UHFFFAOYSA-N
MW290.63 g/mol
LogP3.45
Rot. Bonds2

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

3-[4-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 115111366) has the molecular formula C11H6ClF3N2O2 and a molecular weight of 290.63 g/mol. Its IUPAC name is 3-[4-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID115111366
Molecular FormulaC11H6ClF3N2O2
Molecular Weight290.63 g/mol
Exact Mass290.01
IUPAC Name3-[4-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Cl)cc2C(F)(F)F)n[nH]1
InChIInChI=1S/C11H6ClF3N2O2/c12-5-1-2-6(7(3-5)11(13,14)15)8-4-9(10(18)19)17-16-8/h1-4H,(H,16,17)(H,18,19)
InChIKeyNMNGRSFZPAFRLU-UHFFFAOYSA-N
XLogP3.45
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.63
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 115003437
3-(2-chloro-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 64592198
3-(5-chloro-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3313057
3-(7-chloro-3-hydroxynaphthalen-2-yl)-1H-pyrazole-5-carboxylic acid
CID 136968351
3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 115111374
3-(4-chloro-2,6-difluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117400123
4-amino-3-chloro-6-[4-chloro-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 22677250
3-(2-chloro-4-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 137017195
3-(2-carboxy-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117378288
3-(4-carboxy-2,3-difluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117423812
3-(4-bromo-2,3,5-trifluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 115111378
3-(2,3-dichlorophenyl)-1H-pyrazole-5-carboxylic acid
CID 83395870

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[4-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid (CID 115111366) is 3-[4-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[4-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc(Cl)cc2C(F)(F)F)n[nH]1.
What is the InChIKey of 3-[4-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is NMNGRSFZPAFRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N2O2/c12-5-1-2-6(7(3-5)11(13,14)15)8-4-9(10(18)19)17-16-8/h1-4H,(H,16,17)(H,18,19).
What are the key properties of 3-[4-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
3-[4-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 290.63 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 115111366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).