1-[(3-bromophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid

C12H8BrF3N2O2 — CID 132586291

IUPAC1-[(3-bromophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)nn1Cc1cccc(Br)c1
InChIInChI=1S/C12H8BrF3N2O2/c13-8-3-1-2-7(4-8)6-18-9(11(19)20)5-10(17-18)12(14,15)16/h1-5H,6H2,(H,19,20)
InChIKeyZSZVTJCTVPCHEV-UHFFFAOYSA-N
MW349.11 g/mol
LogP3.41
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid

1-[(3-bromophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 132586291) has the molecular formula C12H8BrF3N2O2 and a molecular weight of 349.11 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID132586291
Molecular FormulaC12H8BrF3N2O2
Molecular Weight349.11 g/mol
Exact Mass347.97
IUPAC Name1-[(3-bromophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)nn1Cc1cccc(Br)c1
InChIInChI=1S/C12H8BrF3N2O2/c13-8-3-1-2-7(4-8)6-18-9(11(19)20)5-10(17-18)12(14,15)16/h1-5H,6H2,(H,19,20)
InChIKeyZSZVTJCTVPCHEV-UHFFFAOYSA-N
XLogP3.41
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.11
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylic acid
CID 162420913
1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 63276738
1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 19622818
1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 155271877
1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-tert-butylaniline
CID 70178904
1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 22250323
1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-chloroaniline
CID 70179935
2-[(3-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82297625
ethane;1-[1-(pyridin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]butan-1-one
CID 155718568
1-[(3-bromophenyl)methyl]-5-chloro-3-(difluoromethyl)pyrazole
CID 66016696
3-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]-N,N-dichlorobenzamide
CID 143534160
3-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 63276901

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 132586291) is 1-[(3-bromophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid is O=C(O)c1cc(C(F)(F)F)nn1Cc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is ZSZVTJCTVPCHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N2O2/c13-8-3-1-2-7(4-8)6-18-9(11(19)20)5-10(17-18)12(14,15)16/h1-5H,6H2,(H,19,20).
What are the key properties of 1-[(3-bromophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
1-[(3-bromophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 349.11 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 132586291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).