4-(3-bromo-4-methyl-1H-pyrazol-5-yl)butanoic acid

C8H11BrN2O2 — CID 83900149

IUPAC4-(3-bromo-4-methyl-1H-pyrazol-5-yl)butanoic acid
SMILESCc1c(Br)n[nH]c1CCCC(=O)O
InChIInChI=1S/C8H11BrN2O2/c1-5-6(10-11-8(5)9)3-2-4-7(12)13/h2-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyGDZOOGKLKUPEBQ-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.89
Rot. Bonds4

About 4-(3-bromo-4-methyl-1H-pyrazol-5-yl)butanoic acid

4-(3-bromo-4-methyl-1H-pyrazol-5-yl)butanoic acid (PubChem CID 83900149) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is 4-(3-bromo-4-methyl-1H-pyrazol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(3-bromo-4-methyl-1H-pyrazol-5-yl)butanoic acid
PubChem CID83900149
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Name4-(3-bromo-4-methyl-1H-pyrazol-5-yl)butanoic acid
SMILESCc1c(Br)n[nH]c1CCCC(=O)O
InChIInChI=1S/C8H11BrN2O2/c1-5-6(10-11-8(5)9)3-2-4-7(12)13/h2-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyGDZOOGKLKUPEBQ-UHFFFAOYSA-N
XLogP1.89
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methyl-1H-pyrazol-5-yl)butanoic acid?
The IUPAC name of 4-(3-bromo-4-methyl-1H-pyrazol-5-yl)butanoic acid (CID 83900149) is 4-(3-bromo-4-methyl-1H-pyrazol-5-yl)butanoic acid.
What is the SMILES notation for 4-(3-bromo-4-methyl-1H-pyrazol-5-yl)butanoic acid?
The canonical SMILES for 4-(3-bromo-4-methyl-1H-pyrazol-5-yl)butanoic acid is Cc1c(Br)n[nH]c1CCCC(=O)O.
What is the InChIKey of 4-(3-bromo-4-methyl-1H-pyrazol-5-yl)butanoic acid?
The InChIKey is GDZOOGKLKUPEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-5-6(10-11-8(5)9)3-2-4-7(12)13/h2-4H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-(3-bromo-4-methyl-1H-pyrazol-5-yl)butanoic acid?
4-(3-bromo-4-methyl-1H-pyrazol-5-yl)butanoic acid has a molecular weight of 247.09 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methyl-1H-pyrazol-5-yl)butanoic acid is sourced from PubChem (CID 83900149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).