3-(4-bromopyrazol-1-yl)-N-ethylpropan-1-amine

C8H14BrN3 — CID 61387884

IUPAC3-(4-bromopyrazol-1-yl)-N-ethylpropan-1-amine
SMILESCCNCCCn1cc(Br)cn1
InChIInChI=1S/C8H14BrN3/c1-2-10-4-3-5-12-7-8(9)6-11-12/h6-7,10H,2-5H2,1H3
InChIKeyBPNIOQSAQAQNTR-UHFFFAOYSA-N
MW232.12 g/mol
LogP1.65
Rot. Bonds5

About 3-(4-bromopyrazol-1-yl)-N-ethylpropan-1-amine

3-(4-bromopyrazol-1-yl)-N-ethylpropan-1-amine (PubChem CID 61387884) has the molecular formula C8H14BrN3 and a molecular weight of 232.12 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)-N-ethylpropan-1-amine
PubChem CID61387884
Molecular FormulaC8H14BrN3
Molecular Weight232.12 g/mol
Exact Mass231.04
IUPAC Name3-(4-bromopyrazol-1-yl)-N-ethylpropan-1-amine
SMILESCCNCCCn1cc(Br)cn1
InChIInChI=1S/C8H14BrN3/c1-2-10-4-3-5-12-7-8(9)6-11-12/h6-7,10H,2-5H2,1H3
InChIKeyBPNIOQSAQAQNTR-UHFFFAOYSA-N
XLogP1.65
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.12
LogP ≤ 51.65
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 3-(4-bromopyrazol-1-yl)-N-ethylpropan-1-amine?
The IUPAC name of 3-(4-bromopyrazol-1-yl)-N-ethylpropan-1-amine (CID 61387884) is 3-(4-bromopyrazol-1-yl)-N-ethylpropan-1-amine.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)-N-ethylpropan-1-amine?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)-N-ethylpropan-1-amine is CCNCCCn1cc(Br)cn1.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)-N-ethylpropan-1-amine?
The InChIKey is BPNIOQSAQAQNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN3/c1-2-10-4-3-5-12-7-8(9)6-11-12/h6-7,10H,2-5H2,1H3.
What are the key properties of 3-(4-bromopyrazol-1-yl)-N-ethylpropan-1-amine?
3-(4-bromopyrazol-1-yl)-N-ethylpropan-1-amine has a molecular weight of 232.12 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)-N-ethylpropan-1-amine is sourced from PubChem (CID 61387884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).