4-bromo-5-(hydroxymethyl)-1-methylpyrazole-3-carboxylic acid

C6H7BrN2O3 — CID 171366923

IUPAC4-bromo-5-(hydroxymethyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c(Br)c1CO
InChIInChI=1S/C6H7BrN2O3/c1-9-3(2-10)4(7)5(8-9)6(11)12/h10H,2H2,1H3,(H,11,12)
InChIKeyIIBBAHNTEXYDIW-UHFFFAOYSA-N
MW235.04 g/mol
LogP0.37
Rot. Bonds2

About 4-bromo-5-(hydroxymethyl)-1-methylpyrazole-3-carboxylic acid

4-bromo-5-(hydroxymethyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 171366923) has the molecular formula C6H7BrN2O3 and a molecular weight of 235.04 g/mol. Its IUPAC name is 4-bromo-5-(hydroxymethyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-(hydroxymethyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID171366923
Molecular FormulaC6H7BrN2O3
Molecular Weight235.04 g/mol
Exact Mass233.96
IUPAC Name4-bromo-5-(hydroxymethyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c(Br)c1CO
InChIInChI=1S/C6H7BrN2O3/c1-9-3(2-10)4(7)5(8-9)6(11)12/h10H,2H2,1H3,(H,11,12)
InChIKeyIIBBAHNTEXYDIW-UHFFFAOYSA-N
XLogP0.37
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.04
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(hydroxymethyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-bromo-5-(hydroxymethyl)-1-methylpyrazole-3-carboxylic acid (CID 171366923) is 4-bromo-5-(hydroxymethyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-5-(hydroxymethyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-5-(hydroxymethyl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)c(Br)c1CO.
What is the InChIKey of 4-bromo-5-(hydroxymethyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is IIBBAHNTEXYDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O3/c1-9-3(2-10)4(7)5(8-9)6(11)12/h10H,2H2,1H3,(H,11,12).
What are the key properties of 4-bromo-5-(hydroxymethyl)-1-methylpyrazole-3-carboxylic acid?
4-bromo-5-(hydroxymethyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 235.04 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(hydroxymethyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 171366923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).