[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanamine

C12H14BrN3 — CID 62129889

IUPAC[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanamine
SMILESCc1nn(-c2ccccc2CN)c(C)c1Br
InChIInChI=1S/C12H14BrN3/c1-8-12(13)9(2)16(15-8)11-6-4-3-5-10(11)7-14/h3-6H,7,14H2,1-2H3
InChIKeyPCDVGAYXRRPGLT-UHFFFAOYSA-N
MW280.17 g/mol
LogP2.71
Rot. Bonds2

About [2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanamine

[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanamine (PubChem CID 62129889) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is [2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanamine.

Molecular Properties

Compound Name[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanamine
PubChem CID62129889
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanamine
SMILESCc1nn(-c2ccccc2CN)c(C)c1Br
InChIInChI=1S/C12H14BrN3/c1-8-12(13)9(2)16(15-8)11-6-4-3-5-10(11)7-14/h3-6H,7,14H2,1-2H3
InChIKeyPCDVGAYXRRPGLT-UHFFFAOYSA-N
XLogP2.71
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
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-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanamine?
The IUPAC name of [2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanamine (CID 62129889) is [2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanamine.
What is the SMILES notation for [2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanamine?
The canonical SMILES for [2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanamine is Cc1nn(-c2ccccc2CN)c(C)c1Br.
What is the InChIKey of [2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanamine?
The InChIKey is PCDVGAYXRRPGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-8-12(13)9(2)16(15-8)11-6-4-3-5-10(11)7-14/h3-6H,7,14H2,1-2H3.
What are the key properties of [2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanamine?
[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanamine has a molecular weight of 280.17 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanamine is sourced from PubChem (CID 62129889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).