4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carboxylic acid

C8H11BrN2O2 — CID 62269242

IUPAC4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carboxylic acid
SMILESCC(C)c1c(Br)c(C(=O)O)nn1C
InChIInChI=1S/C8H11BrN2O2/c1-4(2)7-5(9)6(8(12)13)10-11(7)3/h4H,1-3H3,(H,12,13)
InChIKeyAEDAVXLDJHWNQL-UHFFFAOYSA-N
MW247.09 g/mol
LogP2.00
Rot. Bonds2

About 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carboxylic acid

4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carboxylic acid (PubChem CID 62269242) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carboxylic acid
PubChem CID62269242
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Name4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carboxylic acid
SMILESCC(C)c1c(Br)c(C(=O)O)nn1C
InChIInChI=1S/C8H11BrN2O2/c1-4(2)7-5(9)6(8(12)13)10-11(7)3/h4H,1-3H3,(H,12,13)
InChIKeyAEDAVXLDJHWNQL-UHFFFAOYSA-N
XLogP2.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carboxylic acid?
The IUPAC name of 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carboxylic acid (CID 62269242) is 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carboxylic acid is CC(C)c1c(Br)c(C(=O)O)nn1C.
What is the InChIKey of 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carboxylic acid?
The InChIKey is AEDAVXLDJHWNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-4(2)7-5(9)6(8(12)13)10-11(7)3/h4H,1-3H3,(H,12,13).
What are the key properties of 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carboxylic acid?
4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carboxylic acid has a molecular weight of 247.09 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 62269242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).