methyl 3,5-dibromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzoate

C14H15Br2N3O2 — CID 103569354

IUPACmethyl 3,5-dibromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzoate
SMILESCCn1cc(CNc2c(Br)cc(Br)cc2C(=O)OC)cn1
InChIInChI=1S/C14H15Br2N3O2/c1-3-19-8-9(7-18-19)6-17-13-11(14(20)21-2)4-10(15)5-12(13)16/h4-5,7-8,17H,3,6H2,1-2H3
InChIKeyQNNYEGADDXEYRB-UHFFFAOYSA-N
MW417.10 g/mol
LogP3.83
Rot. Bonds5

About methyl 3,5-dibromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzoate

methyl 3,5-dibromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzoate (PubChem CID 103569354) has the molecular formula C14H15Br2N3O2 and a molecular weight of 417.10 g/mol. Its IUPAC name is methyl 3,5-dibromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3,5-dibromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzoate
PubChem CID103569354
Molecular FormulaC14H15Br2N3O2
Molecular Weight417.10 g/mol
Exact Mass414.95
IUPAC Namemethyl 3,5-dibromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzoate
SMILESCCn1cc(CNc2c(Br)cc(Br)cc2C(=O)OC)cn1
InChIInChI=1S/C14H15Br2N3O2/c1-3-19-8-9(7-18-19)6-17-13-11(14(20)21-2)4-10(15)5-12(13)16/h4-5,7-8,17H,3,6H2,1-2H3
InChIKeyQNNYEGADDXEYRB-UHFFFAOYSA-N
XLogP3.83
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.10
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3,5-dibromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4,6-tribromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 62126001
methyl 3,5-dibromo-2-(furan-3-ylmethylamino)benzoate
CID 63450833
4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 62125641
methyl 4-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbenzoate
CID 103569294
(1-ethylpyrazol-4-yl)methyl 3-amino-5-bromo-2-methylbenzoate
CID 107873653
methyl 3,5-dibromo-2-(hexylamino)benzoate
CID 63451536
4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]-3-methoxyaniline
CID 71982518
2-(4-bromopyrazol-1-yl)-N-[(1-ethylpyrazol-4-yl)methyl]acetamide
CID 19524572
5-bromo-N-[(1-ethylpyrazol-4-yl)methyl]pyridin-3-amine
CID 115770597
methyl 4-fluoro-2-[(1-propylpyrazol-4-yl)methylamino]benzoate
CID 103571443
methyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate
CID 81412150
(1-ethylpyrazol-4-yl)methylurea
CID 131065199

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dibromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzoate?
The IUPAC name of methyl 3,5-dibromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzoate (CID 103569354) is methyl 3,5-dibromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzoate.
What is the SMILES notation for methyl 3,5-dibromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzoate?
The canonical SMILES for methyl 3,5-dibromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzoate is CCn1cc(CNc2c(Br)cc(Br)cc2C(=O)OC)cn1.
What is the InChIKey of methyl 3,5-dibromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzoate?
The InChIKey is QNNYEGADDXEYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2N3O2/c1-3-19-8-9(7-18-19)6-17-13-11(14(20)21-2)4-10(15)5-12(13)16/h4-5,7-8,17H,3,6H2,1-2H3.
What are the key properties of methyl 3,5-dibromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzoate?
methyl 3,5-dibromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzoate has a molecular weight of 417.10 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dibromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzoate is sourced from PubChem (CID 103569354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).