2-[5-bromo-1-(4-methylphenyl)pyrazol-4-yl]-N-methylethanamine

C13H16BrN3 — CID 115053251

IUPAC2-[5-bromo-1-(4-methylphenyl)pyrazol-4-yl]-N-methylethanamine
SMILESCNCCc1cnn(-c2ccc(C)cc2)c1Br
InChIInChI=1S/C13H16BrN3/c1-10-3-5-12(6-4-10)17-13(14)11(9-16-17)7-8-15-2/h3-6,9,15H,7-8H2,1-2H3
InChIKeyDHRMUVAAJGGQSP-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.71
Rot. Bonds4

About 2-[5-bromo-1-(4-methylphenyl)pyrazol-4-yl]-N-methylethanamine

2-[5-bromo-1-(4-methylphenyl)pyrazol-4-yl]-N-methylethanamine (PubChem CID 115053251) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 2-[5-bromo-1-(4-methylphenyl)pyrazol-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[5-bromo-1-(4-methylphenyl)pyrazol-4-yl]-N-methylethanamine
PubChem CID115053251
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name2-[5-bromo-1-(4-methylphenyl)pyrazol-4-yl]-N-methylethanamine
SMILESCNCCc1cnn(-c2ccc(C)cc2)c1Br
InChIInChI=1S/C13H16BrN3/c1-10-3-5-12(6-4-10)17-13(14)11(9-16-17)7-8-15-2/h3-6,9,15H,7-8H2,1-2H3
InChIKeyDHRMUVAAJGGQSP-UHFFFAOYSA-N
XLogP2.71
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-(4-methylphenyl)pyrazol-4-yl]-N-methylethanamine?
The IUPAC name of 2-[5-bromo-1-(4-methylphenyl)pyrazol-4-yl]-N-methylethanamine (CID 115053251) is 2-[5-bromo-1-(4-methylphenyl)pyrazol-4-yl]-N-methylethanamine.
What is the SMILES notation for 2-[5-bromo-1-(4-methylphenyl)pyrazol-4-yl]-N-methylethanamine?
The canonical SMILES for 2-[5-bromo-1-(4-methylphenyl)pyrazol-4-yl]-N-methylethanamine is CNCCc1cnn(-c2ccc(C)cc2)c1Br.
What is the InChIKey of 2-[5-bromo-1-(4-methylphenyl)pyrazol-4-yl]-N-methylethanamine?
The InChIKey is DHRMUVAAJGGQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-10-3-5-12(6-4-10)17-13(14)11(9-16-17)7-8-15-2/h3-6,9,15H,7-8H2,1-2H3.
What are the key properties of 2-[5-bromo-1-(4-methylphenyl)pyrazol-4-yl]-N-methylethanamine?
2-[5-bromo-1-(4-methylphenyl)pyrazol-4-yl]-N-methylethanamine has a molecular weight of 294.20 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-(4-methylphenyl)pyrazol-4-yl]-N-methylethanamine is sourced from PubChem (CID 115053251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).