3-[1-(5-bromo-4-methyl-2-pyridinyl)pyrazol-4-yl]aniline

C15H13BrN4 — CID 114869718

IUPAC3-[1-(5-bromo-4-methyl-2-pyridinyl)pyrazol-4-yl]aniline
SMILESCc1cc(-n2cc(-c3cccc(N)c3)cn2)ncc1Br
InChIInChI=1S/C15H13BrN4/c1-10-5-15(18-8-14(10)16)20-9-12(7-19-20)11-3-2-4-13(17)6-11/h2-9H,17H2,1H3
InChIKeyMXOSBIHGIYXFJD-UHFFFAOYSA-N
MW329.20 g/mol
LogP3.59
Rot. Bonds2

About 3-[1-(5-bromo-4-methyl-2-pyridinyl)pyrazol-4-yl]aniline

3-[1-(5-bromo-4-methyl-2-pyridinyl)pyrazol-4-yl]aniline (PubChem CID 114869718) has the molecular formula C15H13BrN4 and a molecular weight of 329.20 g/mol. Its IUPAC name is 3-[1-(5-bromo-4-methyl-2-pyridinyl)pyrazol-4-yl]aniline.

Molecular Properties

Compound Name3-[1-(5-bromo-4-methyl-2-pyridinyl)pyrazol-4-yl]aniline
PubChem CID114869718
Molecular FormulaC15H13BrN4
Molecular Weight329.20 g/mol
Exact Mass328.03
IUPAC Name3-[1-(5-bromo-4-methyl-2-pyridinyl)pyrazol-4-yl]aniline
SMILESCc1cc(-n2cc(-c3cccc(N)c3)cn2)ncc1Br
InChIInChI=1S/C15H13BrN4/c1-10-5-15(18-8-14(10)16)20-9-12(7-19-20)11-3-2-4-13(17)6-11/h2-9H,17H2,1H3
InChIKeyMXOSBIHGIYXFJD-UHFFFAOYSA-N
XLogP3.59
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-bromo-4-methyl-2-pyridinyl)pyrazol-4-yl]aniline?
The IUPAC name of 3-[1-(5-bromo-4-methyl-2-pyridinyl)pyrazol-4-yl]aniline (CID 114869718) is 3-[1-(5-bromo-4-methyl-2-pyridinyl)pyrazol-4-yl]aniline.
What is the SMILES notation for 3-[1-(5-bromo-4-methyl-2-pyridinyl)pyrazol-4-yl]aniline?
The canonical SMILES for 3-[1-(5-bromo-4-methyl-2-pyridinyl)pyrazol-4-yl]aniline is Cc1cc(-n2cc(-c3cccc(N)c3)cn2)ncc1Br.
What is the InChIKey of 3-[1-(5-bromo-4-methyl-2-pyridinyl)pyrazol-4-yl]aniline?
The InChIKey is MXOSBIHGIYXFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4/c1-10-5-15(18-8-14(10)16)20-9-12(7-19-20)11-3-2-4-13(17)6-11/h2-9H,17H2,1H3.
What are the key properties of 3-[1-(5-bromo-4-methyl-2-pyridinyl)pyrazol-4-yl]aniline?
3-[1-(5-bromo-4-methyl-2-pyridinyl)pyrazol-4-yl]aniline has a molecular weight of 329.20 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-bromo-4-methyl-2-pyridinyl)pyrazol-4-yl]aniline is sourced from PubChem (CID 114869718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).