4-(4-bromopyrazol-1-yl)butan-1-amine

C7H12BrN3 — CID 61036420

IUPAC4-(4-bromopyrazol-1-yl)butan-1-amine
SMILESNCCCCn1cc(Br)cn1
InChIInChI=1S/C7H12BrN3/c8-7-5-10-11(6-7)4-2-1-3-9/h5-6H,1-4,9H2
InChIKeyKUYDUMJRJZQDSS-UHFFFAOYSA-N
MW218.10 g/mol
LogP1.38
Rot. Bonds4

About 4-(4-bromopyrazol-1-yl)butan-1-amine

4-(4-bromopyrazol-1-yl)butan-1-amine (PubChem CID 61036420) has the molecular formula C7H12BrN3 and a molecular weight of 218.10 g/mol. Its IUPAC name is 4-(4-bromopyrazol-1-yl)butan-1-amine.

Molecular Properties

Compound Name4-(4-bromopyrazol-1-yl)butan-1-amine
PubChem CID61036420
Molecular FormulaC7H12BrN3
Molecular Weight218.10 g/mol
Exact Mass217.02
IUPAC Name4-(4-bromopyrazol-1-yl)butan-1-amine
SMILESNCCCCn1cc(Br)cn1
InChIInChI=1S/C7H12BrN3/c8-7-5-10-11(6-7)4-2-1-3-9/h5-6H,1-4,9H2
InChIKeyKUYDUMJRJZQDSS-UHFFFAOYSA-N
XLogP1.38
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.10
LogP ≤ 51.38
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 4-(4-bromopyrazol-1-yl)butan-1-amine?
The IUPAC name of 4-(4-bromopyrazol-1-yl)butan-1-amine (CID 61036420) is 4-(4-bromopyrazol-1-yl)butan-1-amine.
What is the SMILES notation for 4-(4-bromopyrazol-1-yl)butan-1-amine?
The canonical SMILES for 4-(4-bromopyrazol-1-yl)butan-1-amine is NCCCCn1cc(Br)cn1.
What is the InChIKey of 4-(4-bromopyrazol-1-yl)butan-1-amine?
The InChIKey is KUYDUMJRJZQDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrN3/c8-7-5-10-11(6-7)4-2-1-3-9/h5-6H,1-4,9H2.
What are the key properties of 4-(4-bromopyrazol-1-yl)butan-1-amine?
4-(4-bromopyrazol-1-yl)butan-1-amine has a molecular weight of 218.10 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromopyrazol-1-yl)butan-1-amine is sourced from PubChem (CID 61036420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).