1-[2-bromo-4-(4-methylpyrazol-1-yl)phenyl]-N-ethylethanamine

C14H18BrN3 — CID 114069306

IUPAC1-[2-bromo-4-(4-methylpyrazol-1-yl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(-n2cc(C)cn2)cc1Br
InChIInChI=1S/C14H18BrN3/c1-4-16-11(3)13-6-5-12(7-14(13)15)18-9-10(2)8-17-18/h5-9,11,16H,4H2,1-3H3
InChIKeyNUWMDWWRBPSKSH-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.61
Rot. Bonds4

About 1-[2-bromo-4-(4-methylpyrazol-1-yl)phenyl]-N-ethylethanamine

1-[2-bromo-4-(4-methylpyrazol-1-yl)phenyl]-N-ethylethanamine (PubChem CID 114069306) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 1-[2-bromo-4-(4-methylpyrazol-1-yl)phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[2-bromo-4-(4-methylpyrazol-1-yl)phenyl]-N-ethylethanamine
PubChem CID114069306
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name1-[2-bromo-4-(4-methylpyrazol-1-yl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(-n2cc(C)cn2)cc1Br
InChIInChI=1S/C14H18BrN3/c1-4-16-11(3)13-6-5-12(7-14(13)15)18-9-10(2)8-17-18/h5-9,11,16H,4H2,1-3H3
InChIKeyNUWMDWWRBPSKSH-UHFFFAOYSA-N
XLogP3.61
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-bromo-4-(4-methylpyrazol-1-yl)phenyl]-N-ethylethanamine 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 1-[2-bromo-4-(4-methylpyrazol-1-yl)phenyl]-N-ethylethanamine?
The IUPAC name of 1-[2-bromo-4-(4-methylpyrazol-1-yl)phenyl]-N-ethylethanamine (CID 114069306) is 1-[2-bromo-4-(4-methylpyrazol-1-yl)phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[2-bromo-4-(4-methylpyrazol-1-yl)phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[2-bromo-4-(4-methylpyrazol-1-yl)phenyl]-N-ethylethanamine is CCNC(C)c1ccc(-n2cc(C)cn2)cc1Br.
What is the InChIKey of 1-[2-bromo-4-(4-methylpyrazol-1-yl)phenyl]-N-ethylethanamine?
The InChIKey is NUWMDWWRBPSKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-4-16-11(3)13-6-5-12(7-14(13)15)18-9-10(2)8-17-18/h5-9,11,16H,4H2,1-3H3.
What are the key properties of 1-[2-bromo-4-(4-methylpyrazol-1-yl)phenyl]-N-ethylethanamine?
1-[2-bromo-4-(4-methylpyrazol-1-yl)phenyl]-N-ethylethanamine has a molecular weight of 308.22 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(4-methylpyrazol-1-yl)phenyl]-N-ethylethanamine is sourced from PubChem (CID 114069306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).