3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid

C12H11BrN2O3 — CID 58188741

IUPAC3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid
SMILESCOc1c(-c2ccc(Br)cc2)nn(C)c1C(=O)O
InChIInChI=1S/C12H11BrN2O3/c1-15-10(12(16)17)11(18-2)9(14-15)7-3-5-8(13)6-4-7/h3-6H,1-2H3,(H,16,17)
InChIKeyIPCRMCJSVYJJBW-UHFFFAOYSA-N
MW311.14 g/mol
LogP2.56
Rot. Bonds3

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

3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid (PubChem CID 58188741) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid
PubChem CID58188741
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Name3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid
SMILESCOc1c(-c2ccc(Br)cc2)nn(C)c1C(=O)O
InChIInChI=1S/C12H11BrN2O3/c1-15-10(12(16)17)11(18-2)9(14-15)7-3-5-8(13)6-4-7/h3-6H,1-2H3,(H,16,17)
InChIKeyIPCRMCJSVYJJBW-UHFFFAOYSA-N
XLogP2.56
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid (CID 58188741) is 3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid is COc1c(-c2ccc(Br)cc2)nn(C)c1C(=O)O.
What is the InChIKey of 3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid?
The InChIKey is IPCRMCJSVYJJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-15-10(12(16)17)11(18-2)9(14-15)7-3-5-8(13)6-4-7/h3-6H,1-2H3,(H,16,17).
What are the key properties of 3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid?
3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid has a molecular weight of 311.14 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 58188741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).