ethyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)butanoate

C13H22BrN3O2 — CID 62129434

IUPACethyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)butanoate
SMILESCCOC(=O)C(C)(CCn1nc(C)c(Br)c1C)NC
InChIInChI=1S/C13H22BrN3O2/c1-6-19-12(18)13(4,15-5)7-8-17-10(3)11(14)9(2)16-17/h15H,6-8H2,1-5H3
InChIKeyPLKCTTJQQWNKBZ-UHFFFAOYSA-N
MW332.24 g/mol
LogP2.19
Rot. Bonds6

About ethyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)butanoate

ethyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)butanoate (PubChem CID 62129434) has the molecular formula C13H22BrN3O2 and a molecular weight of 332.24 g/mol. Its IUPAC name is ethyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)butanoate
PubChem CID62129434
Molecular FormulaC13H22BrN3O2
Molecular Weight332.24 g/mol
Exact Mass331.09
IUPAC Nameethyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)butanoate
SMILESCCOC(=O)C(C)(CCn1nc(C)c(Br)c1C)NC
InChIInChI=1S/C13H22BrN3O2/c1-6-19-12(18)13(4,15-5)7-8-17-10(3)11(14)9(2)16-17/h15H,6-8H2,1-5H3
InChIKeyPLKCTTJQQWNKBZ-UHFFFAOYSA-N
XLogP2.19
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)butanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)butanoate?
The IUPAC name of ethyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)butanoate (CID 62129434) is ethyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)butanoate.
What is the SMILES notation for ethyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)butanoate?
The canonical SMILES for ethyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)butanoate is CCOC(=O)C(C)(CCn1nc(C)c(Br)c1C)NC.
What is the InChIKey of ethyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)butanoate?
The InChIKey is PLKCTTJQQWNKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O2/c1-6-19-12(18)13(4,15-5)7-8-17-10(3)11(14)9(2)16-17/h15H,6-8H2,1-5H3.
What are the key properties of ethyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)butanoate?
ethyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)butanoate has a molecular weight of 332.24 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)butanoate is sourced from PubChem (CID 62129434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).