2-[4-bromo-1-(2-hydroxyethyl)pyrazol-3-yl]acetic acid

C7H9BrN2O3 — CID 83900329

IUPAC2-[4-bromo-1-(2-hydroxyethyl)pyrazol-3-yl]acetic acid
SMILESO=C(O)Cc1nn(CCO)cc1Br
InChIInChI=1S/C7H9BrN2O3/c8-5-4-10(1-2-11)9-6(5)3-7(12)13/h4,11H,1-3H2,(H,12,13)
InChIKeyYNDQZBCPAPZJGU-UHFFFAOYSA-N
MW249.06 g/mol
LogP0.26
Rot. Bonds4

About 2-[4-bromo-1-(2-hydroxyethyl)pyrazol-3-yl]acetic acid

2-[4-bromo-1-(2-hydroxyethyl)pyrazol-3-yl]acetic acid (PubChem CID 83900329) has the molecular formula C7H9BrN2O3 and a molecular weight of 249.06 g/mol. Its IUPAC name is 2-[4-bromo-1-(2-hydroxyethyl)pyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-1-(2-hydroxyethyl)pyrazol-3-yl]acetic acid
PubChem CID83900329
Molecular FormulaC7H9BrN2O3
Molecular Weight249.06 g/mol
Exact Mass247.98
IUPAC Name2-[4-bromo-1-(2-hydroxyethyl)pyrazol-3-yl]acetic acid
SMILESO=C(O)Cc1nn(CCO)cc1Br
InChIInChI=1S/C7H9BrN2O3/c8-5-4-10(1-2-11)9-6(5)3-7(12)13/h4,11H,1-3H2,(H,12,13)
InChIKeyYNDQZBCPAPZJGU-UHFFFAOYSA-N
XLogP0.26
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.06
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-1-(2-hydroxyethyl)pyrazol-3-yl]acetic acid?
The IUPAC name of 2-[4-bromo-1-(2-hydroxyethyl)pyrazol-3-yl]acetic acid (CID 83900329) is 2-[4-bromo-1-(2-hydroxyethyl)pyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-bromo-1-(2-hydroxyethyl)pyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[4-bromo-1-(2-hydroxyethyl)pyrazol-3-yl]acetic acid is O=C(O)Cc1nn(CCO)cc1Br.
What is the InChIKey of 2-[4-bromo-1-(2-hydroxyethyl)pyrazol-3-yl]acetic acid?
The InChIKey is YNDQZBCPAPZJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O3/c8-5-4-10(1-2-11)9-6(5)3-7(12)13/h4,11H,1-3H2,(H,12,13).
What are the key properties of 2-[4-bromo-1-(2-hydroxyethyl)pyrazol-3-yl]acetic acid?
2-[4-bromo-1-(2-hydroxyethyl)pyrazol-3-yl]acetic acid has a molecular weight of 249.06 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-1-(2-hydroxyethyl)pyrazol-3-yl]acetic acid is sourced from PubChem (CID 83900329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).