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

C13H14BrN3O2 — CID 65435784

IUPACmethyl 2-amino-5-[2-(4-bromopyrazol-1-yl)ethyl]benzoate
SMILESCOC(=O)c1cc(CCn2cc(Br)cn2)ccc1N
InChIInChI=1S/C13H14BrN3O2/c1-19-13(18)11-6-9(2-3-12(11)15)4-5-17-8-10(14)7-16-17/h2-3,6-8H,4-5,15H2,1H3
InChIKeyDOSLZGMDBRMCSP-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.26
Rot. Bonds4

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

methyl 2-amino-5-[2-(4-bromopyrazol-1-yl)ethyl]benzoate (PubChem CID 65435784) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is methyl 2-amino-5-[2-(4-bromopyrazol-1-yl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[2-(4-bromopyrazol-1-yl)ethyl]benzoate
PubChem CID65435784
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Namemethyl 2-amino-5-[2-(4-bromopyrazol-1-yl)ethyl]benzoate
SMILESCOC(=O)c1cc(CCn2cc(Br)cn2)ccc1N
InChIInChI=1S/C13H14BrN3O2/c1-19-13(18)11-6-9(2-3-12(11)15)4-5-17-8-10(14)7-16-17/h2-3,6-8H,4-5,15H2,1H3
InChIKeyDOSLZGMDBRMCSP-UHFFFAOYSA-N
XLogP2.26
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.26
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

methyl 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate
CID 920228
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
N-[4-[2-(4-bromopyrazol-1-yl)ethyl]phenyl]-2-(methylamino)acetamide;hydrochloride
CID 119800728
(2S)-2-amino-N-[4-[2-(4-bromopyrazol-1-yl)ethyl]phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 119800732
methyl 4-[[5-[2-(4-bromopyrazol-1-yl)ethylcarbamoyl]furan-2-yl]methoxy]benzoate
CID 19282861
methyl 2-amino-5-(pyridin-3-ylmethyl)benzoate
CID 19381132
methyl 2-amino-5-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 171237983
ethyl 2-amino-5-(4-bromopyrazol-1-yl)benzoate
CID 61312078
N-(4-amino-2-methoxyphenyl)-3-(4-bromopyrazol-1-yl)propanamide
CID 61034761
(4-methoxyphenyl)methyl 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate
CID 86876049
N-[3-(4-bromopyrazol-1-yl)propyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19297483
N-[2-(4-bromopyrazol-1-yl)ethyl]-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19282730

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[2-(4-bromopyrazol-1-yl)ethyl]benzoate?
The IUPAC name of methyl 2-amino-5-[2-(4-bromopyrazol-1-yl)ethyl]benzoate (CID 65435784) is methyl 2-amino-5-[2-(4-bromopyrazol-1-yl)ethyl]benzoate.
What is the SMILES notation for methyl 2-amino-5-[2-(4-bromopyrazol-1-yl)ethyl]benzoate?
The canonical SMILES for methyl 2-amino-5-[2-(4-bromopyrazol-1-yl)ethyl]benzoate is COC(=O)c1cc(CCn2cc(Br)cn2)ccc1N.
What is the InChIKey of methyl 2-amino-5-[2-(4-bromopyrazol-1-yl)ethyl]benzoate?
The InChIKey is DOSLZGMDBRMCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-19-13(18)11-6-9(2-3-12(11)15)4-5-17-8-10(14)7-16-17/h2-3,6-8H,4-5,15H2,1H3.
What are the key properties of methyl 2-amino-5-[2-(4-bromopyrazol-1-yl)ethyl]benzoate?
methyl 2-amino-5-[2-(4-bromopyrazol-1-yl)ethyl]benzoate has a molecular weight of 324.18 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[2-(4-bromopyrazol-1-yl)ethyl]benzoate is sourced from PubChem (CID 65435784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).