4-amino-1-[2-(3-bromophenoxy)ethyl]pyrazole-3-carboxylic acid

C12H12BrN3O3 — CID 107344238

IUPAC4-amino-1-[2-(3-bromophenoxy)ethyl]pyrazole-3-carboxylic acid
SMILESNc1cn(CCOc2cccc(Br)c2)nc1C(=O)O
InChIInChI=1S/C12H12BrN3O3/c13-8-2-1-3-9(6-8)19-5-4-16-7-10(14)11(15-16)12(17)18/h1-3,6-7H,4-5,14H2,(H,17,18)
InChIKeyPYHDBLGUTMQQLW-UHFFFAOYSA-N
MW326.15 g/mol
LogP2.01
Rot. Bonds5

About 4-amino-1-[2-(3-bromophenoxy)ethyl]pyrazole-3-carboxylic acid

4-amino-1-[2-(3-bromophenoxy)ethyl]pyrazole-3-carboxylic acid (PubChem CID 107344238) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is 4-amino-1-[2-(3-bromophenoxy)ethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-[2-(3-bromophenoxy)ethyl]pyrazole-3-carboxylic acid
PubChem CID107344238
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name4-amino-1-[2-(3-bromophenoxy)ethyl]pyrazole-3-carboxylic acid
SMILESNc1cn(CCOc2cccc(Br)c2)nc1C(=O)O
InChIInChI=1S/C12H12BrN3O3/c13-8-2-1-3-9(6-8)19-5-4-16-7-10(14)11(15-16)12(17)18/h1-3,6-7H,4-5,14H2,(H,17,18)
InChIKeyPYHDBLGUTMQQLW-UHFFFAOYSA-N
XLogP2.01
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid
CID 43151006
1-[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]ethanone
CID 62728540
1-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 62579974
1-[2-(3-bromophenoxy)ethyl]pyrazol-4-ol
CID 116799367
1-[2-(3-bromophenoxy)ethyl]benzimidazole;oxalic acid
CID 2966083
3-[2-(3-bromophenoxy)ethoxy]pyridine-2-carboxylic acid
CID 61380364
1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid
CID 2924023
3-amino-5-bromo-1-[2-(3-bromophenoxy)ethyl]pyridin-4-one
CID 103961936
4-amino-1-(2-fluoroethyl)pyrazole-3-carboxylic acid
CID 97182097
4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid
CID 107345719
1-[2-(3-bromophenoxy)ethyl]pyrrole-2,5-dione
CID 82124588
1-[2-(3-bromophenoxy)ethyl]piperidine-4-carboxamide
CID 9442914

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-(3-bromophenoxy)ethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-amino-1-[2-(3-bromophenoxy)ethyl]pyrazole-3-carboxylic acid (CID 107344238) is 4-amino-1-[2-(3-bromophenoxy)ethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-amino-1-[2-(3-bromophenoxy)ethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-amino-1-[2-(3-bromophenoxy)ethyl]pyrazole-3-carboxylic acid is Nc1cn(CCOc2cccc(Br)c2)nc1C(=O)O.
What is the InChIKey of 4-amino-1-[2-(3-bromophenoxy)ethyl]pyrazole-3-carboxylic acid?
The InChIKey is PYHDBLGUTMQQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c13-8-2-1-3-9(6-8)19-5-4-16-7-10(14)11(15-16)12(17)18/h1-3,6-7H,4-5,14H2,(H,17,18).
What are the key properties of 4-amino-1-[2-(3-bromophenoxy)ethyl]pyrazole-3-carboxylic acid?
4-amino-1-[2-(3-bromophenoxy)ethyl]pyrazole-3-carboxylic acid has a molecular weight of 326.15 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-(3-bromophenoxy)ethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 107344238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).