1-(2-aminoethyl)-3-bromopyrazole-5-carboxylic acid

C6H8BrN3O2 — CID 170730436

IUPAC1-(2-aminoethyl)-3-bromopyrazole-5-carboxylic acid
SMILESNCCn1nc(Br)cc1C(=O)O
InChIInChI=1S/C6H8BrN3O2/c7-5-3-4(6(11)12)10(9-5)2-1-8/h3H,1-2,8H2,(H,11,12)
InChIKeyAVXAPPNDIUMIIB-UHFFFAOYSA-N
MW234.05 g/mol
LogP0.30
Rot. Bonds3

About 1-(2-aminoethyl)-3-bromopyrazole-5-carboxylic acid

1-(2-aminoethyl)-3-bromopyrazole-5-carboxylic acid (PubChem CID 170730436) has the molecular formula C6H8BrN3O2 and a molecular weight of 234.05 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-bromopyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-bromopyrazole-5-carboxylic acid
PubChem CID170730436
Molecular FormulaC6H8BrN3O2
Molecular Weight234.05 g/mol
Exact Mass232.98
IUPAC Name1-(2-aminoethyl)-3-bromopyrazole-5-carboxylic acid
SMILESNCCn1nc(Br)cc1C(=O)O
InChIInChI=1S/C6H8BrN3O2/c7-5-3-4(6(11)12)10(9-5)2-1-8/h3H,1-2,8H2,(H,11,12)
InChIKeyAVXAPPNDIUMIIB-UHFFFAOYSA-N
XLogP0.30
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.05
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-bromopyrazole-5-carboxylic acid?
The IUPAC name of 1-(2-aminoethyl)-3-bromopyrazole-5-carboxylic acid (CID 170730436) is 1-(2-aminoethyl)-3-bromopyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(2-aminoethyl)-3-bromopyrazole-5-carboxylic acid?
The canonical SMILES for 1-(2-aminoethyl)-3-bromopyrazole-5-carboxylic acid is NCCn1nc(Br)cc1C(=O)O.
What is the InChIKey of 1-(2-aminoethyl)-3-bromopyrazole-5-carboxylic acid?
The InChIKey is AVXAPPNDIUMIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN3O2/c7-5-3-4(6(11)12)10(9-5)2-1-8/h3H,1-2,8H2,(H,11,12).
What are the key properties of 1-(2-aminoethyl)-3-bromopyrazole-5-carboxylic acid?
1-(2-aminoethyl)-3-bromopyrazole-5-carboxylic acid has a molecular weight of 234.05 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-bromopyrazole-5-carboxylic acid is sourced from PubChem (CID 170730436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).