1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C12H7BrClF3N2O2 — CID 63276738

IUPAC1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)nn(Cc2cccc(Br)c2)c1Cl
InChIInChI=1S/C12H7BrClF3N2O2/c13-7-3-1-2-6(4-7)5-19-10(14)8(11(20)21)9(18-19)12(15,16)17/h1-4H,5H2,(H,20,21)
InChIKeyTULJAXLAVRADDS-UHFFFAOYSA-N
MW383.55 g/mol
LogP4.06
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 63276738) has the molecular formula C12H7BrClF3N2O2 and a molecular weight of 383.55 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID63276738
Molecular FormulaC12H7BrClF3N2O2
Molecular Weight383.55 g/mol
Exact Mass381.93
IUPAC Name1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)nn(Cc2cccc(Br)c2)c1Cl
InChIInChI=1S/C12H7BrClF3N2O2/c13-7-3-1-2-6(4-7)5-19-10(14)8(11(20)21)9(18-19)12(15,16)17/h1-4H,5H2,(H,20,21)
InChIKeyTULJAXLAVRADDS-UHFFFAOYSA-N
XLogP4.06
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.55
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 63276738) is 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1c(C(F)(F)F)nn(Cc2cccc(Br)c2)c1Cl.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is TULJAXLAVRADDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClF3N2O2/c13-7-3-1-2-6(4-7)5-19-10(14)8(11(20)21)9(18-19)12(15,16)17/h1-4H,5H2,(H,20,21).
What are the key properties of 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 383.55 g/mol, XLogP of 4.06, 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]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 63276738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).