N-[2-(4-bromopyrazol-1-yl)ethyl]-4-methylpentan-1-amine

C11H20BrN3 — CID 62566789

IUPACN-[2-(4-bromopyrazol-1-yl)ethyl]-4-methylpentan-1-amine
SMILESCC(C)CCCNCCn1cc(Br)cn1
InChIInChI=1S/C11H20BrN3/c1-10(2)4-3-5-13-6-7-15-9-11(12)8-14-15/h8-10,13H,3-7H2,1-2H3
InChIKeyJHJBMBOAGUOOBC-UHFFFAOYSA-N
MW274.21 g/mol
LogP2.67
Rot. Bonds7

About N-[2-(4-bromopyrazol-1-yl)ethyl]-4-methylpentan-1-amine

N-[2-(4-bromopyrazol-1-yl)ethyl]-4-methylpentan-1-amine (PubChem CID 62566789) has the molecular formula C11H20BrN3 and a molecular weight of 274.21 g/mol. Its IUPAC name is N-[2-(4-bromopyrazol-1-yl)ethyl]-4-methylpentan-1-amine.

Molecular Properties

Compound NameN-[2-(4-bromopyrazol-1-yl)ethyl]-4-methylpentan-1-amine
PubChem CID62566789
Molecular FormulaC11H20BrN3
Molecular Weight274.21 g/mol
Exact Mass273.08
IUPAC NameN-[2-(4-bromopyrazol-1-yl)ethyl]-4-methylpentan-1-amine
SMILESCC(C)CCCNCCn1cc(Br)cn1
InChIInChI=1S/C11H20BrN3/c1-10(2)4-3-5-13-6-7-15-9-11(12)8-14-15/h8-10,13H,3-7H2,1-2H3
InChIKeyJHJBMBOAGUOOBC-UHFFFAOYSA-N
XLogP2.67
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-4-methylpentan-1-amine?
The IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-4-methylpentan-1-amine (CID 62566789) is N-[2-(4-bromopyrazol-1-yl)ethyl]-4-methylpentan-1-amine.
What is the SMILES notation for N-[2-(4-bromopyrazol-1-yl)ethyl]-4-methylpentan-1-amine?
The canonical SMILES for N-[2-(4-bromopyrazol-1-yl)ethyl]-4-methylpentan-1-amine is CC(C)CCCNCCn1cc(Br)cn1.
What is the InChIKey of N-[2-(4-bromopyrazol-1-yl)ethyl]-4-methylpentan-1-amine?
The InChIKey is JHJBMBOAGUOOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN3/c1-10(2)4-3-5-13-6-7-15-9-11(12)8-14-15/h8-10,13H,3-7H2,1-2H3.
What are the key properties of N-[2-(4-bromopyrazol-1-yl)ethyl]-4-methylpentan-1-amine?
N-[2-(4-bromopyrazol-1-yl)ethyl]-4-methylpentan-1-amine has a molecular weight of 274.21 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromopyrazol-1-yl)ethyl]-4-methylpentan-1-amine is sourced from PubChem (CID 62566789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).