4-(4-bromopyrazol-1-yl)-N-ethylbutan-1-amine

C9H16BrN3 — CID 62441729

IUPAC4-(4-bromopyrazol-1-yl)-N-ethylbutan-1-amine
SMILESCCNCCCCn1cc(Br)cn1
InChIInChI=1S/C9H16BrN3/c1-2-11-5-3-4-6-13-8-9(10)7-12-13/h7-8,11H,2-6H2,1H3
InChIKeyMZMSMQFVZUIRGE-UHFFFAOYSA-N
MW246.15 g/mol
LogP2.04
Rot. Bonds6

About 4-(4-bromopyrazol-1-yl)-N-ethylbutan-1-amine

4-(4-bromopyrazol-1-yl)-N-ethylbutan-1-amine (PubChem CID 62441729) has the molecular formula C9H16BrN3 and a molecular weight of 246.15 g/mol. Its IUPAC name is 4-(4-bromopyrazol-1-yl)-N-ethylbutan-1-amine.

Molecular Properties

Compound Name4-(4-bromopyrazol-1-yl)-N-ethylbutan-1-amine
PubChem CID62441729
Molecular FormulaC9H16BrN3
Molecular Weight246.15 g/mol
Exact Mass245.05
IUPAC Name4-(4-bromopyrazol-1-yl)-N-ethylbutan-1-amine
SMILESCCNCCCCn1cc(Br)cn1
InChIInChI=1S/C9H16BrN3/c1-2-11-5-3-4-6-13-8-9(10)7-12-13/h7-8,11H,2-6H2,1H3
InChIKeyMZMSMQFVZUIRGE-UHFFFAOYSA-N
XLogP2.04
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 52.04
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)-N-ethylbutan-1-amine?
The IUPAC name of 4-(4-bromopyrazol-1-yl)-N-ethylbutan-1-amine (CID 62441729) is 4-(4-bromopyrazol-1-yl)-N-ethylbutan-1-amine.
What is the SMILES notation for 4-(4-bromopyrazol-1-yl)-N-ethylbutan-1-amine?
The canonical SMILES for 4-(4-bromopyrazol-1-yl)-N-ethylbutan-1-amine is CCNCCCCn1cc(Br)cn1.
What is the InChIKey of 4-(4-bromopyrazol-1-yl)-N-ethylbutan-1-amine?
The InChIKey is MZMSMQFVZUIRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN3/c1-2-11-5-3-4-6-13-8-9(10)7-12-13/h7-8,11H,2-6H2,1H3.
What are the key properties of 4-(4-bromopyrazol-1-yl)-N-ethylbutan-1-amine?
4-(4-bromopyrazol-1-yl)-N-ethylbutan-1-amine has a molecular weight of 246.15 g/mol, XLogP of 2.04, 6 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)-N-ethylbutan-1-amine is sourced from PubChem (CID 62441729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).