ethyl 2-amino-5-(4-bromopyrazol-1-yl)benzoate

C12H12BrN3O2 — CID 61312078

IUPACethyl 2-amino-5-(4-bromopyrazol-1-yl)benzoate
SMILESCCOC(=O)c1cc(-n2cc(Br)cn2)ccc1N
InChIInChI=1S/C12H12BrN3O2/c1-2-18-12(17)10-5-9(3-4-11(10)14)16-7-8(13)6-15-16/h3-7H,2,14H2,1H3
InChIKeyAOIITBONUPGHFD-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.39
Rot. Bonds3

About ethyl 2-amino-5-(4-bromopyrazol-1-yl)benzoate

ethyl 2-amino-5-(4-bromopyrazol-1-yl)benzoate (PubChem CID 61312078) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is ethyl 2-amino-5-(4-bromopyrazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-(4-bromopyrazol-1-yl)benzoate
PubChem CID61312078
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Nameethyl 2-amino-5-(4-bromopyrazol-1-yl)benzoate
SMILESCCOC(=O)c1cc(-n2cc(Br)cn2)ccc1N
InChIInChI=1S/C12H12BrN3O2/c1-2-18-12(17)10-5-9(3-4-11(10)14)16-7-8(13)6-15-16/h3-7H,2,14H2,1H3
InChIKeyAOIITBONUPGHFD-UHFFFAOYSA-N
XLogP2.39
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-(4-bromopyrazol-1-yl)benzoic acid
CID 61035552
ethyl 5-amino-2-(4-bromopyrazol-1-yl)-3-chlorobenzoate
CID 107197073
2-amino-5-(4-bromopyrazol-1-yl)phenol
CID 178025198
ethyl 2-amino-5-(4-methyl-5-oxo-1,2,4-triazol-1-yl)benzoate
CID 83143326
ethyl 1-(2-amino-5-bromophenyl)pyrazole-4-carboxylate
CID 81498620
ethyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 61311326
ethyl 2-amino-5-(4,4-dimethylpiperidin-1-yl)benzoate
CID 62932234
ethyl 5-bromo-1-(4-bromophenyl)pyrazole-4-carboxylate
CID 53429357
ethyl 2-amino-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]benzoate
CID 104968336
ethyl 2-amino-5-(4-bromophenoxy)benzoate
CID 63423182
ethyl 2-amino-5-(2,6-dimethylmorpholin-4-yl)benzoate
CID 61312863
ethyl 2-amino-5-(1-propan-2-ylpyrazol-4-yl)oxybenzoate
CID 116802601

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(4-bromopyrazol-1-yl)benzoate?
The IUPAC name of ethyl 2-amino-5-(4-bromopyrazol-1-yl)benzoate (CID 61312078) is ethyl 2-amino-5-(4-bromopyrazol-1-yl)benzoate.
What is the SMILES notation for ethyl 2-amino-5-(4-bromopyrazol-1-yl)benzoate?
The canonical SMILES for ethyl 2-amino-5-(4-bromopyrazol-1-yl)benzoate is CCOC(=O)c1cc(-n2cc(Br)cn2)ccc1N.
What is the InChIKey of ethyl 2-amino-5-(4-bromopyrazol-1-yl)benzoate?
The InChIKey is AOIITBONUPGHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-2-18-12(17)10-5-9(3-4-11(10)14)16-7-8(13)6-15-16/h3-7H,2,14H2,1H3.
What are the key properties of ethyl 2-amino-5-(4-bromopyrazol-1-yl)benzoate?
ethyl 2-amino-5-(4-bromopyrazol-1-yl)benzoate has a molecular weight of 310.15 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(4-bromopyrazol-1-yl)benzoate is sourced from PubChem (CID 61312078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).