3-(2-bromophenyl)-4-chloro-1-methylpyrazole-5-carboxylic acid

C11H8BrClN2O2 — CID 116858469

IUPAC3-(2-bromophenyl)-4-chloro-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(-c2ccccc2Br)c(Cl)c1C(=O)O
InChIInChI=1S/C11H8BrClN2O2/c1-15-10(11(16)17)8(13)9(14-15)6-4-2-3-5-7(6)12/h2-5H,1H3,(H,16,17)
InChIKeyHIOWDVRZZYECOH-UHFFFAOYSA-N
MW315.55 g/mol
LogP3.20
Rot. Bonds2

About 3-(2-bromophenyl)-4-chloro-1-methylpyrazole-5-carboxylic acid

3-(2-bromophenyl)-4-chloro-1-methylpyrazole-5-carboxylic acid (PubChem CID 116858469) has the molecular formula C11H8BrClN2O2 and a molecular weight of 315.55 g/mol. Its IUPAC name is 3-(2-bromophenyl)-4-chloro-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-bromophenyl)-4-chloro-1-methylpyrazole-5-carboxylic acid
PubChem CID116858469
Molecular FormulaC11H8BrClN2O2
Molecular Weight315.55 g/mol
Exact Mass313.95
IUPAC Name3-(2-bromophenyl)-4-chloro-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(-c2ccccc2Br)c(Cl)c1C(=O)O
InChIInChI=1S/C11H8BrClN2O2/c1-15-10(11(16)17)8(13)9(14-15)6-4-2-3-5-7(6)12/h2-5H,1H3,(H,16,17)
InChIKeyHIOWDVRZZYECOH-UHFFFAOYSA-N
XLogP3.20
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.55
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-4-chloro-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(2-bromophenyl)-4-chloro-1-methylpyrazole-5-carboxylic acid (CID 116858469) is 3-(2-bromophenyl)-4-chloro-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-bromophenyl)-4-chloro-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(2-bromophenyl)-4-chloro-1-methylpyrazole-5-carboxylic acid is Cn1nc(-c2ccccc2Br)c(Cl)c1C(=O)O.
What is the InChIKey of 3-(2-bromophenyl)-4-chloro-1-methylpyrazole-5-carboxylic acid?
The InChIKey is HIOWDVRZZYECOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2O2/c1-15-10(11(16)17)8(13)9(14-15)6-4-2-3-5-7(6)12/h2-5H,1H3,(H,16,17).
What are the key properties of 3-(2-bromophenyl)-4-chloro-1-methylpyrazole-5-carboxylic acid?
3-(2-bromophenyl)-4-chloro-1-methylpyrazole-5-carboxylic acid has a molecular weight of 315.55 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-4-chloro-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 116858469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).