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

C13H21Br2N3 — CID 114665738

IUPAC2-[4-bromo-5-(3-bromo-1-methylcyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1ncc(Br)c1C1(C)CCC(Br)C1
InChIInChI=1S/C13H21Br2N3/c1-13(5-4-10(14)8-13)12-11(15)9-16-18(12)7-6-17(2)3/h9-10H,4-8H2,1-3H3
InChIKeyQWMIWKLLMBXEKX-UHFFFAOYSA-N
MW379.14 g/mol
LogP3.41
Rot. Bonds4

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

2-[4-bromo-5-(3-bromo-1-methylcyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 114665738) has the molecular formula C13H21Br2N3 and a molecular weight of 379.14 g/mol. Its IUPAC name is 2-[4-bromo-5-(3-bromo-1-methylcyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-bromo-5-(3-bromo-1-methylcyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine
PubChem CID114665738
Molecular FormulaC13H21Br2N3
Molecular Weight379.14 g/mol
Exact Mass377.01
IUPAC Name2-[4-bromo-5-(3-bromo-1-methylcyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1ncc(Br)c1C1(C)CCC(Br)C1
InChIInChI=1S/C13H21Br2N3/c1-13(5-4-10(14)8-13)12-11(15)9-16-18(12)7-6-17(2)3/h9-10H,4-8H2,1-3H3
InChIKeyQWMIWKLLMBXEKX-UHFFFAOYSA-N
XLogP3.41
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.14
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylcyclohexan-1-ol
CID 114635932
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,4-dimethylcyclohexan-1-ol
CID 114636069
3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylcyclopentan-1-ol
CID 114665161
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-propan-2-ylcyclobutan-1-ol
CID 103564281
2-[4-bromo-5-(2-methylazepan-2-yl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 114657327
2-[4-bromo-5-(3-bromocyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 114665381
3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1-methylpiperidin-3-ol
CID 114637451
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-dimethylcyclohexyl)methanone
CID 114640708
2-[4-bromo-5-(2-propylpyrrolidin-2-yl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 114656453
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-methylcyclopentyl)methanone
CID 115804119
2-[5-[2-(aminomethyl)cyclohexyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine
CID 114666566
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-hydroxy-4-methylcyclohexyl)methanone
CID 103450851

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-(3-bromo-1-methylcyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-bromo-5-(3-bromo-1-methylcyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine (CID 114665738) is 2-[4-bromo-5-(3-bromo-1-methylcyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-bromo-5-(3-bromo-1-methylcyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-bromo-5-(3-bromo-1-methylcyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine is CN(C)CCn1ncc(Br)c1C1(C)CCC(Br)C1.
What is the InChIKey of 2-[4-bromo-5-(3-bromo-1-methylcyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is QWMIWKLLMBXEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Br2N3/c1-13(5-4-10(14)8-13)12-11(15)9-16-18(12)7-6-17(2)3/h9-10H,4-8H2,1-3H3.
What are the key properties of 2-[4-bromo-5-(3-bromo-1-methylcyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine?
2-[4-bromo-5-(3-bromo-1-methylcyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 379.14 g/mol, XLogP of 3.41, 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-bromo-1-methylcyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 114665738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).