N-[[2-(4-bromo-1-methylpyrazol-5-yl)cyclopentyl]methyl]propan-1-amine

C13H22BrN3 — CID 114667130

IUPACN-[[2-(4-bromo-1-methylpyrazol-5-yl)cyclopentyl]methyl]propan-1-amine
SMILESCCCNCC1CCCC1c1c(Br)cnn1C
InChIInChI=1S/C13H22BrN3/c1-3-7-15-8-10-5-4-6-11(10)13-12(14)9-16-17(13)2/h9-11,15H,3-8H2,1-2H3
InChIKeyLDOBOPUEDVLXFC-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.07
Rot. Bonds5

About N-[[2-(4-bromo-1-methylpyrazol-5-yl)cyclopentyl]methyl]propan-1-amine

N-[[2-(4-bromo-1-methylpyrazol-5-yl)cyclopentyl]methyl]propan-1-amine (PubChem CID 114667130) has the molecular formula C13H22BrN3 and a molecular weight of 300.24 g/mol. Its IUPAC name is N-[[2-(4-bromo-1-methylpyrazol-5-yl)cyclopentyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-bromo-1-methylpyrazol-5-yl)cyclopentyl]methyl]propan-1-amine
PubChem CID114667130
Molecular FormulaC13H22BrN3
Molecular Weight300.24 g/mol
Exact Mass299.10
IUPAC NameN-[[2-(4-bromo-1-methylpyrazol-5-yl)cyclopentyl]methyl]propan-1-amine
SMILESCCCNCC1CCCC1c1c(Br)cnn1C
InChIInChI=1S/C13H22BrN3/c1-3-7-15-8-10-5-4-6-11(10)13-12(14)9-16-17(13)2/h9-11,15H,3-8H2,1-2H3
InChIKeyLDOBOPUEDVLXFC-UHFFFAOYSA-N
XLogP3.07
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.07
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 N-[[2-(4-bromo-1-methylpyrazol-5-yl)cyclopentyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4-bromo-1-methylpyrazol-5-yl)cyclopentyl]methyl]propan-1-amine (CID 114667130) is N-[[2-(4-bromo-1-methylpyrazol-5-yl)cyclopentyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4-bromo-1-methylpyrazol-5-yl)cyclopentyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4-bromo-1-methylpyrazol-5-yl)cyclopentyl]methyl]propan-1-amine is CCCNCC1CCCC1c1c(Br)cnn1C.
What is the InChIKey of N-[[2-(4-bromo-1-methylpyrazol-5-yl)cyclopentyl]methyl]propan-1-amine?
The InChIKey is LDOBOPUEDVLXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3/c1-3-7-15-8-10-5-4-6-11(10)13-12(14)9-16-17(13)2/h9-11,15H,3-8H2,1-2H3.
What are the key properties of N-[[2-(4-bromo-1-methylpyrazol-5-yl)cyclopentyl]methyl]propan-1-amine?
N-[[2-(4-bromo-1-methylpyrazol-5-yl)cyclopentyl]methyl]propan-1-amine has a molecular weight of 300.24 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromo-1-methylpyrazol-5-yl)cyclopentyl]methyl]propan-1-amine is sourced from PubChem (CID 114667130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).