1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid

C11H6BrF3N2O2 — CID 174881028

IUPAC1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2cccc(Br)c2)cc1C(F)(F)F
InChIInChI=1S/C11H6BrF3N2O2/c12-6-2-1-3-7(4-6)17-5-8(11(13,14)15)9(16-17)10(18)19/h1-5H,(H,18,19)
InChIKeyHNVTWAPICAZVFY-UHFFFAOYSA-N
MW335.08 g/mol
LogP3.35
Rot. Bonds2

About 1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid

1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid (PubChem CID 174881028) has the molecular formula C11H6BrF3N2O2 and a molecular weight of 335.08 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid
PubChem CID174881028
Molecular FormulaC11H6BrF3N2O2
Molecular Weight335.08 g/mol
Exact Mass333.96
IUPAC Name1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2cccc(Br)c2)cc1C(F)(F)F
InChIInChI=1S/C11H6BrF3N2O2/c12-6-2-1-3-7(4-6)17-5-8(11(13,14)15)9(16-17)10(18)19/h1-5H,(H,18,19)
InChIKeyHNVTWAPICAZVFY-UHFFFAOYSA-N
XLogP3.35
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.08
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid (CID 174881028) is 1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2cccc(Br)c2)cc1C(F)(F)F.
What is the InChIKey of 1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid?
The InChIKey is HNVTWAPICAZVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3N2O2/c12-6-2-1-3-7(4-6)17-5-8(11(13,14)15)9(16-17)10(18)19/h1-5H,(H,18,19).
What are the key properties of 1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid?
1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid has a molecular weight of 335.08 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 174881028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).