5-bromo-4-propyl-1H-pyrazole-3-carboxylic acid

C7H9BrN2O2 — CID 119053780

IUPAC5-bromo-4-propyl-1H-pyrazole-3-carboxylic acid
SMILESCCCc1c(C(=O)O)n[nH]c1Br
InChIInChI=1S/C7H9BrN2O2/c1-2-3-4-5(7(11)12)9-10-6(4)8/h2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeyXGUVWTPHSOUXMC-UHFFFAOYSA-N
MW233.06 g/mol
LogP1.82
Rot. Bonds3

About 5-bromo-4-propyl-1H-pyrazole-3-carboxylic acid

5-bromo-4-propyl-1H-pyrazole-3-carboxylic acid (PubChem CID 119053780) has the molecular formula C7H9BrN2O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is 5-bromo-4-propyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-propyl-1H-pyrazole-3-carboxylic acid
PubChem CID119053780
Molecular FormulaC7H9BrN2O2
Molecular Weight233.06 g/mol
Exact Mass231.98
IUPAC Name5-bromo-4-propyl-1H-pyrazole-3-carboxylic acid
SMILESCCCc1c(C(=O)O)n[nH]c1Br
InChIInChI=1S/C7H9BrN2O2/c1-2-3-4-5(7(11)12)9-10-6(4)8/h2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeyXGUVWTPHSOUXMC-UHFFFAOYSA-N
XLogP1.82
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-propyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-bromo-4-propyl-1H-pyrazole-3-carboxylic acid (CID 119053780) is 5-bromo-4-propyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-4-propyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-bromo-4-propyl-1H-pyrazole-3-carboxylic acid is CCCc1c(C(=O)O)n[nH]c1Br.
What is the InChIKey of 5-bromo-4-propyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is XGUVWTPHSOUXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2/c1-2-3-4-5(7(11)12)9-10-6(4)8/h2-3H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 5-bromo-4-propyl-1H-pyrazole-3-carboxylic acid?
5-bromo-4-propyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 233.06 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-propyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 119053780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).