3-(4-bromophenyl)-1-phenylpyrazole-4-carboxylic acid

C16H11BrN2O2 — CID 2873589

IUPAC3-(4-bromophenyl)-1-phenylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C16H11BrN2O2/c17-12-8-6-11(7-9-12)15-14(16(20)21)10-19(18-15)13-4-2-1-3-5-13/h1-10H,(H,20,21)
InChIKeyVQAJKAHGYFKISS-UHFFFAOYSA-N
MW343.18 g/mol
LogP4.00
Rot. Bonds3

About 3-(4-bromophenyl)-1-phenylpyrazole-4-carboxylic acid

3-(4-bromophenyl)-1-phenylpyrazole-4-carboxylic acid (PubChem CID 2873589) has the molecular formula C16H11BrN2O2 and a molecular weight of 343.18 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-phenylpyrazole-4-carboxylic acid
PubChem CID2873589
Molecular FormulaC16H11BrN2O2
Molecular Weight343.18 g/mol
Exact Mass342.00
IUPAC Name3-(4-bromophenyl)-1-phenylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C16H11BrN2O2/c17-12-8-6-11(7-9-12)15-14(16(20)21)10-19(18-15)13-4-2-1-3-5-13/h1-10H,(H,20,21)
InChIKeyVQAJKAHGYFKISS-UHFFFAOYSA-N
XLogP4.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 3-(4-bromophenyl)-1-phenylpyrazole-4-carboxylic acid (CID 2873589) is 3-(4-bromophenyl)-1-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-bromophenyl)-1-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-(4-bromophenyl)-1-phenylpyrazole-4-carboxylic acid is O=C(O)c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1-phenylpyrazole-4-carboxylic acid?
The InChIKey is VQAJKAHGYFKISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O2/c17-12-8-6-11(7-9-12)15-14(16(20)21)10-19(18-15)13-4-2-1-3-5-13/h1-10H,(H,20,21).
What are the key properties of 3-(4-bromophenyl)-1-phenylpyrazole-4-carboxylic acid?
3-(4-bromophenyl)-1-phenylpyrazole-4-carboxylic acid has a molecular weight of 343.18 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 2873589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).