2-[4-bromo-5-(3-bromocyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine

C12H19Br2N3 — CID 114665381

IUPAC2-[4-bromo-5-(3-bromocyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1ncc(Br)c1C1CCC(Br)C1
InChIInChI=1S/C12H19Br2N3/c1-16(2)5-6-17-12(11(14)8-15-17)9-3-4-10(13)7-9/h8-10H,3-7H2,1-2H3
InChIKeyZCWLLJKNUKCKRU-UHFFFAOYSA-N
MW365.11 g/mol
LogP3.24
Rot. Bonds4

About 2-[4-bromo-5-(3-bromocyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine

2-[4-bromo-5-(3-bromocyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 114665381) has the molecular formula C12H19Br2N3 and a molecular weight of 365.11 g/mol. Its IUPAC name is 2-[4-bromo-5-(3-bromocyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-bromo-5-(3-bromocyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine
PubChem CID114665381
Molecular FormulaC12H19Br2N3
Molecular Weight365.11 g/mol
Exact Mass362.99
IUPAC Name2-[4-bromo-5-(3-bromocyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1ncc(Br)c1C1CCC(Br)C1
InChIInChI=1S/C12H19Br2N3/c1-16(2)5-6-17-12(11(14)8-15-17)9-3-4-10(13)7-9/h8-10H,3-7H2,1-2H3
InChIKeyZCWLLJKNUKCKRU-UHFFFAOYSA-N
XLogP3.24
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.11
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-(3-bromocyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-bromo-5-(3-bromocyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine (CID 114665381) is 2-[4-bromo-5-(3-bromocyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-bromo-5-(3-bromocyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-bromo-5-(3-bromocyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine is CN(C)CCn1ncc(Br)c1C1CCC(Br)C1.
What is the InChIKey of 2-[4-bromo-5-(3-bromocyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is ZCWLLJKNUKCKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Br2N3/c1-16(2)5-6-17-12(11(14)8-15-17)9-3-4-10(13)7-9/h8-10H,3-7H2,1-2H3.
What are the key properties of 2-[4-bromo-5-(3-bromocyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine?
2-[4-bromo-5-(3-bromocyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 365.11 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-(3-bromocyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 114665381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).