5-bromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pentan-1-amine

C12H21Br2N3 — CID 107320488

IUPAC5-bromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pentan-1-amine
SMILESCCn1nc(C)c(Br)c1CNCCCCCBr
InChIInChI=1S/C12H21Br2N3/c1-3-17-11(12(14)10(2)16-17)9-15-8-6-4-5-7-13/h15H,3-9H2,1-2H3
InChIKeySZLLRQMESFYIPV-UHFFFAOYSA-N
MW367.13 g/mol
LogP3.63
Rot. Bonds8

About 5-bromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pentan-1-amine

5-bromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pentan-1-amine (PubChem CID 107320488) has the molecular formula C12H21Br2N3 and a molecular weight of 367.13 g/mol. Its IUPAC name is 5-bromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pentan-1-amine.

Molecular Properties

Compound Name5-bromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pentan-1-amine
PubChem CID107320488
Molecular FormulaC12H21Br2N3
Molecular Weight367.13 g/mol
Exact Mass365.01
IUPAC Name5-bromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pentan-1-amine
SMILESCCn1nc(C)c(Br)c1CNCCCCCBr
InChIInChI=1S/C12H21Br2N3/c1-3-17-11(12(14)10(2)16-17)9-15-8-6-4-5-7-13/h15H,3-9H2,1-2H3
InChIKeySZLLRQMESFYIPV-UHFFFAOYSA-N
XLogP3.63
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.13
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-methylhexan-1-amine
CID 113287461
5-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pentan-1-amine
CID 107320285
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-ethylphenyl)methanamine
CID 106899626
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-(cyclopropylmethoxy)ethanamine
CID 114097857
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 113293848
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82724430
4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]butan-1-amine
CID 106844918
3-[[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106132006
4-bromo-5-[3-bromo-2-(bromomethyl)propyl]-1-ethyl-3-methylpyrazole
CID 79453099
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518676
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methylhexan-1-amine
CID 113287507
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine
CID 80584498

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pentan-1-amine?
The IUPAC name of 5-bromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pentan-1-amine (CID 107320488) is 5-bromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pentan-1-amine.
What is the SMILES notation for 5-bromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pentan-1-amine?
The canonical SMILES for 5-bromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pentan-1-amine is CCn1nc(C)c(Br)c1CNCCCCCBr.
What is the InChIKey of 5-bromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pentan-1-amine?
The InChIKey is SZLLRQMESFYIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21Br2N3/c1-3-17-11(12(14)10(2)16-17)9-15-8-6-4-5-7-13/h15H,3-9H2,1-2H3.
What are the key properties of 5-bromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pentan-1-amine?
5-bromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pentan-1-amine has a molecular weight of 367.13 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pentan-1-amine is sourced from PubChem (CID 107320488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).