ethyl 1-(2-amino-5-bromophenyl)pyrazole-4-carboxylate

C12H12BrN3O2 — CID 81498620

IUPACethyl 1-(2-amino-5-bromophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(Br)ccc2N)c1
InChIInChI=1S/C12H12BrN3O2/c1-2-18-12(17)8-6-15-16(7-8)11-5-9(13)3-4-10(11)14/h3-7H,2,14H2,1H3
InChIKeyBAUDMLBSYWPLJH-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.39
Rot. Bonds3

About ethyl 1-(2-amino-5-bromophenyl)pyrazole-4-carboxylate

ethyl 1-(2-amino-5-bromophenyl)pyrazole-4-carboxylate (PubChem CID 81498620) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is ethyl 1-(2-amino-5-bromophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-amino-5-bromophenyl)pyrazole-4-carboxylate
PubChem CID81498620
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Nameethyl 1-(2-amino-5-bromophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(Br)ccc2N)c1
InChIInChI=1S/C12H12BrN3O2/c1-2-18-12(17)8-6-15-16(7-8)11-5-9(13)3-4-10(11)14/h3-7H,2,14H2,1H3
InChIKeyBAUDMLBSYWPLJH-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

ethyl 1-[5-bromo-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxylate
CID 82970596
ethyl 1-(2-amino-4-bromo-5-fluorophenyl)pyrazole-4-carboxylate
CID 81497470
1-(2-amino-5-bromophenyl)pyrazole-4-carboxamide
CID 65342368
ethyl 1-[4-bromo-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxylate
CID 82970522
ethyl 1-(2-amino-4-methylphenyl)pyrazole-4-carboxylate
CID 81498302
ethyl 1-(2-amino-4-methoxycarbonylphenyl)pyrazole-4-carboxylate
CID 81494413
ethyl 1-(4-amino-5-chloro-2-methylphenyl)pyrazole-4-carboxylate
CID 115555196
ethyl 1-(2-bromo-4-carbamothioylphenyl)pyrazole-4-carboxylate
CID 82804968
ethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate
CID 81499002
ethyl 3-amino-4-(4-methylpyrazol-1-yl)benzoate
CID 61311701
ethyl 1-(2-cyano-5-methylphenyl)pyrazole-4-carboxylate
CID 81498402
ethyl 1-(5-amino-2-oxo-1,3-dihydroindol-6-yl)pyrazole-4-carboxylate
CID 81495238

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-amino-5-bromophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-amino-5-bromophenyl)pyrazole-4-carboxylate (CID 81498620) is ethyl 1-(2-amino-5-bromophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-amino-5-bromophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-amino-5-bromophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(Br)ccc2N)c1.
What is the InChIKey of ethyl 1-(2-amino-5-bromophenyl)pyrazole-4-carboxylate?
The InChIKey is BAUDMLBSYWPLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-2-18-12(17)8-6-15-16(7-8)11-5-9(13)3-4-10(11)14/h3-7H,2,14H2,1H3.
What are the key properties of ethyl 1-(2-amino-5-bromophenyl)pyrazole-4-carboxylate?
ethyl 1-(2-amino-5-bromophenyl)pyrazole-4-carboxylate 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 1-(2-amino-5-bromophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 81498620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).