2-(5-bromo-1-propylpyrazol-3-yl)acetic acid

C8H11BrN2O2 — CID 115046013

IUPAC2-(5-bromo-1-propylpyrazol-3-yl)acetic acid
SMILESCCCn1nc(CC(=O)O)cc1Br
InChIInChI=1S/C8H11BrN2O2/c1-2-3-11-7(9)4-6(10-11)5-8(12)13/h4H,2-3,5H2,1H3,(H,12,13)
InChIKeyMVOPALDLYFQEAU-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.68
Rot. Bonds4

About 2-(5-bromo-1-propylpyrazol-3-yl)acetic acid

2-(5-bromo-1-propylpyrazol-3-yl)acetic acid (PubChem CID 115046013) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is 2-(5-bromo-1-propylpyrazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-1-propylpyrazol-3-yl)acetic acid
PubChem CID115046013
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Name2-(5-bromo-1-propylpyrazol-3-yl)acetic acid
SMILESCCCn1nc(CC(=O)O)cc1Br
InChIInChI=1S/C8H11BrN2O2/c1-2-3-11-7(9)4-6(10-11)5-8(12)13/h4H,2-3,5H2,1H3,(H,12,13)
InChIKeyMVOPALDLYFQEAU-UHFFFAOYSA-N
XLogP1.68
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-propylpyrazol-3-yl)acetic acid?
The IUPAC name of 2-(5-bromo-1-propylpyrazol-3-yl)acetic acid (CID 115046013) is 2-(5-bromo-1-propylpyrazol-3-yl)acetic acid.
What is the SMILES notation for 2-(5-bromo-1-propylpyrazol-3-yl)acetic acid?
The canonical SMILES for 2-(5-bromo-1-propylpyrazol-3-yl)acetic acid is CCCn1nc(CC(=O)O)cc1Br.
What is the InChIKey of 2-(5-bromo-1-propylpyrazol-3-yl)acetic acid?
The InChIKey is MVOPALDLYFQEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-2-3-11-7(9)4-6(10-11)5-8(12)13/h4H,2-3,5H2,1H3,(H,12,13).
What are the key properties of 2-(5-bromo-1-propylpyrazol-3-yl)acetic acid?
2-(5-bromo-1-propylpyrazol-3-yl)acetic acid has a molecular weight of 247.09 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1-propylpyrazol-3-yl)acetic acid is sourced from PubChem (CID 115046013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).