1-[3-(4-bromopyrazol-1-yl)phenyl]butan-2-amine

C13H16BrN3 — CID 63943513

IUPAC1-[3-(4-bromopyrazol-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(-n2cc(Br)cn2)c1
InChIInChI=1S/C13H16BrN3/c1-2-12(15)6-10-4-3-5-13(7-10)17-9-11(14)8-16-17/h3-5,7-9,12H,2,6,15H2,1H3
InChIKeySVYFHSMDJWVCMC-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.91
Rot. Bonds4

About 1-[3-(4-bromopyrazol-1-yl)phenyl]butan-2-amine

1-[3-(4-bromopyrazol-1-yl)phenyl]butan-2-amine (PubChem CID 63943513) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 1-[3-(4-bromopyrazol-1-yl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-(4-bromopyrazol-1-yl)phenyl]butan-2-amine
PubChem CID63943513
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name1-[3-(4-bromopyrazol-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(-n2cc(Br)cn2)c1
InChIInChI=1S/C13H16BrN3/c1-2-12(15)6-10-4-3-5-13(7-10)17-9-11(14)8-16-17/h3-5,7-9,12H,2,6,15H2,1H3
InChIKeySVYFHSMDJWVCMC-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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromopyrazol-1-yl)phenyl]butan-2-amine?
The IUPAC name of 1-[3-(4-bromopyrazol-1-yl)phenyl]butan-2-amine (CID 63943513) is 1-[3-(4-bromopyrazol-1-yl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-(4-bromopyrazol-1-yl)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-(4-bromopyrazol-1-yl)phenyl]butan-2-amine is CCC(N)Cc1cccc(-n2cc(Br)cn2)c1.
What is the InChIKey of 1-[3-(4-bromopyrazol-1-yl)phenyl]butan-2-amine?
The InChIKey is SVYFHSMDJWVCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-2-12(15)6-10-4-3-5-13(7-10)17-9-11(14)8-16-17/h3-5,7-9,12H,2,6,15H2,1H3.
What are the key properties of 1-[3-(4-bromopyrazol-1-yl)phenyl]butan-2-amine?
1-[3-(4-bromopyrazol-1-yl)phenyl]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-[3-(4-bromopyrazol-1-yl)phenyl]butan-2-amine is sourced from PubChem (CID 63943513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).