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

C6H7BrN2O2 — CID 83852380

IUPAC2-(3-bromo-1-methylpyrazol-5-yl)acetic acid
SMILESCn1nc(Br)cc1CC(=O)O
InChIInChI=1S/C6H7BrN2O2/c1-9-4(3-6(10)11)2-5(7)8-9/h2H,3H2,1H3,(H,10,11)
InChIKeyGBNIDSAXDHICHH-UHFFFAOYSA-N
MW219.04 g/mol
LogP0.81
Rot. Bonds2

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

2-(3-bromo-1-methylpyrazol-5-yl)acetic acid (PubChem CID 83852380) has the molecular formula C6H7BrN2O2 and a molecular weight of 219.04 g/mol. Its IUPAC name is 2-(3-bromo-1-methylpyrazol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-1-methylpyrazol-5-yl)acetic acid
PubChem CID83852380
Molecular FormulaC6H7BrN2O2
Molecular Weight219.04 g/mol
Exact Mass217.97
IUPAC Name2-(3-bromo-1-methylpyrazol-5-yl)acetic acid
SMILESCn1nc(Br)cc1CC(=O)O
InChIInChI=1S/C6H7BrN2O2/c1-9-4(3-6(10)11)2-5(7)8-9/h2H,3H2,1H3,(H,10,11)
InChIKeyGBNIDSAXDHICHH-UHFFFAOYSA-N
XLogP0.81
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.04
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1-methylpyrazol-5-yl)acetic acid?
The IUPAC name of 2-(3-bromo-1-methylpyrazol-5-yl)acetic acid (CID 83852380) is 2-(3-bromo-1-methylpyrazol-5-yl)acetic acid.
What is the SMILES notation for 2-(3-bromo-1-methylpyrazol-5-yl)acetic acid?
The canonical SMILES for 2-(3-bromo-1-methylpyrazol-5-yl)acetic acid is Cn1nc(Br)cc1CC(=O)O.
What is the InChIKey of 2-(3-bromo-1-methylpyrazol-5-yl)acetic acid?
The InChIKey is GBNIDSAXDHICHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O2/c1-9-4(3-6(10)11)2-5(7)8-9/h2H,3H2,1H3,(H,10,11).
What are the key properties of 2-(3-bromo-1-methylpyrazol-5-yl)acetic acid?
2-(3-bromo-1-methylpyrazol-5-yl)acetic acid has a molecular weight of 219.04 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-methylpyrazol-5-yl)acetic acid is sourced from PubChem (CID 83852380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).