1-(4-bromo-2-pyrazol-1-ylphenyl)butan-2-amine

C13H16BrN3 — CID 63815700

IUPAC1-(4-bromo-2-pyrazol-1-ylphenyl)butan-2-amine
SMILESCCC(N)Cc1ccc(Br)cc1-n1cccn1
InChIInChI=1S/C13H16BrN3/c1-2-12(15)8-10-4-5-11(14)9-13(10)17-7-3-6-16-17/h3-7,9,12H,2,8,15H2,1H3
InChIKeyIWQXEIOOSJQPAA-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.91
Rot. Bonds4

About 1-(4-bromo-2-pyrazol-1-ylphenyl)butan-2-amine

1-(4-bromo-2-pyrazol-1-ylphenyl)butan-2-amine (PubChem CID 63815700) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 1-(4-bromo-2-pyrazol-1-ylphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-2-pyrazol-1-ylphenyl)butan-2-amine
PubChem CID63815700
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name1-(4-bromo-2-pyrazol-1-ylphenyl)butan-2-amine
SMILESCCC(N)Cc1ccc(Br)cc1-n1cccn1
InChIInChI=1S/C13H16BrN3/c1-2-12(15)8-10-4-5-11(14)9-13(10)17-7-3-6-16-17/h3-7,9,12H,2,8,15H2,1H3
InChIKeyIWQXEIOOSJQPAA-UHFFFAOYSA-N
XLogP2.91
TPSA43.84 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 ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-bromo-2-(chloromethyl)phenyl]pyrazole
CID 43365163
1-(4-bromo-2-indazol-1-ylphenyl)butan-2-amine
CID 63815004
1-(4-bromo-2-piperidin-1-ylphenyl)butan-2-amine
CID 63785603
1-[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]butan-2-amine
CID 63787411
1-[4-bromo-2-(4-propan-2-ylpiperidin-1-yl)phenyl]butan-2-amine
CID 103503911
1-(2-fluoro-6-pyrazol-1-ylphenyl)butan-2-amine
CID 114066098
1-[2-(4-benzylpiperazin-1-yl)-4-bromophenyl]butan-2-amine
CID 113233595
1-[5-bromo-2-(4-iodopyrazol-1-yl)phenyl]butan-2-amine
CID 114061997
2-(2-aminobutyl)-5-bromo-N,N-diethylaniline
CID 63787244
1-[4-bromo-2-(2,4-dimethylpiperidin-1-yl)phenyl]butan-2-amine
CID 63795722
N'-[2-(2-aminobutyl)-5-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63793805
2-(2-aminobutyl)-5-bromo-N-methyl-N-(pyridin-3-ylmethyl)aniline
CID 63786995

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-pyrazol-1-ylphenyl)butan-2-amine?
The IUPAC name of 1-(4-bromo-2-pyrazol-1-ylphenyl)butan-2-amine (CID 63815700) is 1-(4-bromo-2-pyrazol-1-ylphenyl)butan-2-amine.
What is the SMILES notation for 1-(4-bromo-2-pyrazol-1-ylphenyl)butan-2-amine?
The canonical SMILES for 1-(4-bromo-2-pyrazol-1-ylphenyl)butan-2-amine is CCC(N)Cc1ccc(Br)cc1-n1cccn1.
What is the InChIKey of 1-(4-bromo-2-pyrazol-1-ylphenyl)butan-2-amine?
The InChIKey is IWQXEIOOSJQPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-2-12(15)8-10-4-5-11(14)9-13(10)17-7-3-6-16-17/h3-7,9,12H,2,8,15H2,1H3.
What are the key properties of 1-(4-bromo-2-pyrazol-1-ylphenyl)butan-2-amine?
1-(4-bromo-2-pyrazol-1-ylphenyl)butan-2-amine has a molecular weight of 294.20 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-pyrazol-1-ylphenyl)butan-2-amine is sourced from PubChem (CID 63815700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).