1-(2-bromophenyl)-5-methylpyrazole-4-carboxylic acid

C11H9BrN2O2 — CID 43542795

IUPAC1-(2-bromophenyl)-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1-c1ccccc1Br
InChIInChI=1S/C11H9BrN2O2/c1-7-8(11(15)16)6-13-14(7)10-5-3-2-4-9(10)12/h2-6H,1H3,(H,15,16)
InChIKeyIOLBUXUUTMEWNL-UHFFFAOYSA-N
MW281.11 g/mol
LogP2.64
Rot. Bonds2

About 1-(2-bromophenyl)-5-methylpyrazole-4-carboxylic acid

1-(2-bromophenyl)-5-methylpyrazole-4-carboxylic acid (PubChem CID 43542795) has the molecular formula C11H9BrN2O2 and a molecular weight of 281.11 g/mol. Its IUPAC name is 1-(2-bromophenyl)-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromophenyl)-5-methylpyrazole-4-carboxylic acid
PubChem CID43542795
Molecular FormulaC11H9BrN2O2
Molecular Weight281.11 g/mol
Exact Mass279.98
IUPAC Name1-(2-bromophenyl)-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1-c1ccccc1Br
InChIInChI=1S/C11H9BrN2O2/c1-7-8(11(15)16)6-13-14(7)10-5-3-2-4-9(10)12/h2-6H,1H3,(H,15,16)
InChIKeyIOLBUXUUTMEWNL-UHFFFAOYSA-N
XLogP2.64
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(2-bromophenyl)-5-methylpyrazole-4-carboxylic acid (CID 43542795) is 1-(2-bromophenyl)-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-bromophenyl)-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2-bromophenyl)-5-methylpyrazole-4-carboxylic acid is Cc1c(C(=O)O)cnn1-c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-5-methylpyrazole-4-carboxylic acid?
The InChIKey is IOLBUXUUTMEWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2/c1-7-8(11(15)16)6-13-14(7)10-5-3-2-4-9(10)12/h2-6H,1H3,(H,15,16).
What are the key properties of 1-(2-bromophenyl)-5-methylpyrazole-4-carboxylic acid?
1-(2-bromophenyl)-5-methylpyrazole-4-carboxylic acid has a molecular weight of 281.11 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 43542795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).