4-bromo-1-(2,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid

C13H13BrN2O2 — CID 55038033

IUPAC4-bromo-1-(2,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
SMILESCc1ccc(C)c(-n2nc(C(=O)O)c(Br)c2C)c1
InChIInChI=1S/C13H13BrN2O2/c1-7-4-5-8(2)10(6-7)16-9(3)11(14)12(15-16)13(17)18/h4-6H,1-3H3,(H,17,18)
InChIKeyBVVCBLZIBJFTPP-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.26
Rot. Bonds2

About 4-bromo-1-(2,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid

4-bromo-1-(2,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid (PubChem CID 55038033) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 4-bromo-1-(2,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-(2,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
PubChem CID55038033
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name4-bromo-1-(2,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
SMILESCc1ccc(C)c(-n2nc(C(=O)O)c(Br)c2C)c1
InChIInChI=1S/C13H13BrN2O2/c1-7-4-5-8(2)10(6-7)16-9(3)11(14)12(15-16)13(17)18/h4-6H,1-3H3,(H,17,18)
InChIKeyBVVCBLZIBJFTPP-UHFFFAOYSA-N
XLogP3.26
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-bromo-1-(2,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid (CID 55038033) is 4-bromo-1-(2,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-1-(2,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-1-(2,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid is Cc1ccc(C)c(-n2nc(C(=O)O)c(Br)c2C)c1.
What is the InChIKey of 4-bromo-1-(2,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid?
The InChIKey is BVVCBLZIBJFTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-7-4-5-8(2)10(6-7)16-9(3)11(14)12(15-16)13(17)18/h4-6H,1-3H3,(H,17,18).
What are the key properties of 4-bromo-1-(2,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid?
4-bromo-1-(2,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid has a molecular weight of 309.16 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 55038033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).