ethyl 5-amino-2-(4-bromopyrazol-1-yl)-3-chlorobenzoate

C12H11BrClN3O2 — CID 107197073

IUPACethyl 5-amino-2-(4-bromopyrazol-1-yl)-3-chlorobenzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1-n1cc(Br)cn1
InChIInChI=1S/C12H11BrClN3O2/c1-2-19-12(18)9-3-8(15)4-10(14)11(9)17-6-7(13)5-16-17/h3-6H,2,15H2,1H3
InChIKeyXWBVACZUDYATSS-UHFFFAOYSA-N
MW344.60 g/mol
LogP3.05
Rot. Bonds3

About ethyl 5-amino-2-(4-bromopyrazol-1-yl)-3-chlorobenzoate

ethyl 5-amino-2-(4-bromopyrazol-1-yl)-3-chlorobenzoate (PubChem CID 107197073) has the molecular formula C12H11BrClN3O2 and a molecular weight of 344.60 g/mol. Its IUPAC name is ethyl 5-amino-2-(4-bromopyrazol-1-yl)-3-chlorobenzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-(4-bromopyrazol-1-yl)-3-chlorobenzoate
PubChem CID107197073
Molecular FormulaC12H11BrClN3O2
Molecular Weight344.60 g/mol
Exact Mass342.97
IUPAC Nameethyl 5-amino-2-(4-bromopyrazol-1-yl)-3-chlorobenzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1-n1cc(Br)cn1
InChIInChI=1S/C12H11BrClN3O2/c1-2-19-12(18)9-3-8(15)4-10(14)11(9)17-6-7(13)5-16-17/h3-6H,2,15H2,1H3
InChIKeyXWBVACZUDYATSS-UHFFFAOYSA-N
XLogP3.05
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.60
LogP ≤ 53.05
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

ethyl 5-amino-2-(4-carbamoylpyrazol-1-yl)-3-chlorobenzoate
CID 107197136
ethyl 2-amino-5-(4-bromopyrazol-1-yl)benzoate
CID 61312078
ethyl 5-amino-3-chloro-2-(3-propan-2-ylpyrazol-1-yl)benzoate
CID 107197109
5-amino-3-chloro-2-(4-chloropyrazol-1-yl)benzoic acid
CID 107197071
ethyl 5-amino-3-chloro-2-(4-hydroxypiperidin-1-yl)benzoate
CID 107193389
ethyl 5-amino-2-[(5-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate
CID 107198756
ethyl 5-amino-3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)benzoate
CID 107195801
ethyl 5-amino-3-chloro-2-(4-methoxypiperidin-1-yl)benzoate
CID 107193933
ethyl 6-bromo-5-chloropyrazolo[1,5-a]pyridine-3-carboxylate
CID 169163079
5-amino-3-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 107197120
ethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate
CID 107195883
ethyl 5-amino-3-chloro-2-(4-methylpentan-2-yloxy)benzoate
CID 107197294

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(4-bromopyrazol-1-yl)-3-chlorobenzoate?
The IUPAC name of ethyl 5-amino-2-(4-bromopyrazol-1-yl)-3-chlorobenzoate (CID 107197073) is ethyl 5-amino-2-(4-bromopyrazol-1-yl)-3-chlorobenzoate.
What is the SMILES notation for ethyl 5-amino-2-(4-bromopyrazol-1-yl)-3-chlorobenzoate?
The canonical SMILES for ethyl 5-amino-2-(4-bromopyrazol-1-yl)-3-chlorobenzoate is CCOC(=O)c1cc(N)cc(Cl)c1-n1cc(Br)cn1.
What is the InChIKey of ethyl 5-amino-2-(4-bromopyrazol-1-yl)-3-chlorobenzoate?
The InChIKey is XWBVACZUDYATSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3O2/c1-2-19-12(18)9-3-8(15)4-10(14)11(9)17-6-7(13)5-16-17/h3-6H,2,15H2,1H3.
What are the key properties of ethyl 5-amino-2-(4-bromopyrazol-1-yl)-3-chlorobenzoate?
ethyl 5-amino-2-(4-bromopyrazol-1-yl)-3-chlorobenzoate has a molecular weight of 344.60 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(4-bromopyrazol-1-yl)-3-chlorobenzoate is sourced from PubChem (CID 107197073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).