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

C12H8ClF3N2O2 — CID 105421473

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H8ClF3N2O2/c1-6-4-9(11(19)20)17-18(6)10-3-2-7(13)5-8(10)12(14,15)16/h2-5H,1H3,(H,19,20)
InChIKeyNHNMCYQNEOYQTG-UHFFFAOYSA-N
MW304.66 g/mol
LogP3.55
Rot. Bonds2

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

1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 105421473) has the molecular formula C12H8ClF3N2O2 and a molecular weight of 304.66 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID105421473
Molecular FormulaC12H8ClF3N2O2
Molecular Weight304.66 g/mol
Exact Mass304.02
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H8ClF3N2O2/c1-6-4-9(11(19)20)17-18(6)10-3-2-7(13)5-8(10)12(14,15)16/h2-5H,1H3,(H,19,20)
InChIKeyNHNMCYQNEOYQTG-UHFFFAOYSA-N
XLogP3.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.66
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazol-3-amine
CID 102942299
1-(2,5-difluorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 105421480
2-[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]acetic acid
CID 43671455
5-amino-1-(4-chloro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 82119560
1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 105421466
1-(2,4-dibromophenyl)-5-methylpyrazole-3-carboxylic acid
CID 105421500
1-(2-bromo-4-methylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82094448
5-methyl-1-phenylpyrazole-3-carboxylic acid
CID 698388
5-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxylic acid
CID 107645273
1-(4-chloro-2-methylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
CID 43363545
1-(2,6-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82081789
2-[4-chloro-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
CID 99988268

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carboxylic acid (CID 105421473) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is NHNMCYQNEOYQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O2/c1-6-4-9(11(19)20)17-18(6)10-3-2-7(13)5-8(10)12(14,15)16/h2-5H,1H3,(H,19,20).
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carboxylic acid?
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 304.66 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 105421473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).