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

C12H21Br2N3 — CID 107320285

IUPAC5-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pentan-1-amine
SMILESCCc1nn(C)c(CNCCCCCBr)c1Br
InChIInChI=1S/C12H21Br2N3/c1-3-10-12(14)11(17(2)16-10)9-15-8-6-4-5-7-13/h15H,3-9H2,1-2H3
InChIKeyCXRLIAWVUKFWAX-UHFFFAOYSA-N
MW367.13 g/mol
LogP3.40
Rot. Bonds8

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

5-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pentan-1-amine (PubChem CID 107320285) has the molecular formula C12H21Br2N3 and a molecular weight of 367.13 g/mol. Its IUPAC name is 5-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pentan-1-amine.

Molecular Properties

Compound Name5-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pentan-1-amine
PubChem CID107320285
Molecular FormulaC12H21Br2N3
Molecular Weight367.13 g/mol
Exact Mass365.01
IUPAC Name5-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pentan-1-amine
SMILESCCc1nn(C)c(CNCCCCCBr)c1Br
InChIInChI=1S/C12H21Br2N3/c1-3-10-12(14)11(17(2)16-10)9-15-8-6-4-5-7-13/h15H,3-9H2,1-2H3
InChIKeyCXRLIAWVUKFWAX-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
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-3-ethyl-1-methylpyrazol-5-yl)methyl]octan-1-amine
CID 115567685
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-iodohexan-1-amine
CID 114008204
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pent-4-yn-1-amine
CID 106221303
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 114536466
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
5-bromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pentan-1-amine
CID 107320488
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104760409
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-chloro-2,2-dimethylpentan-1-amine
CID 106141108
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-2-methylbutan-1-amine
CID 66089457
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethoxy-2-methylpropan-1-amine
CID 114941895
2-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]phenol
CID 114331951
[1-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]cyclopropyl]methanol
CID 113313219

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pentan-1-amine?
The IUPAC name of 5-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pentan-1-amine (CID 107320285) is 5-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pentan-1-amine.
What is the SMILES notation for 5-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pentan-1-amine?
The canonical SMILES for 5-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pentan-1-amine is CCc1nn(C)c(CNCCCCCBr)c1Br.
What is the InChIKey of 5-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pentan-1-amine?
The InChIKey is CXRLIAWVUKFWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21Br2N3/c1-3-10-12(14)11(17(2)16-10)9-15-8-6-4-5-7-13/h15H,3-9H2,1-2H3.
What are the key properties of 5-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pentan-1-amine?
5-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pentan-1-amine has a molecular weight of 367.13 g/mol, XLogP of 3.40, 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-3-ethyl-1-methylpyrazol-5-yl)methyl]pentan-1-amine is sourced from PubChem (CID 107320285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).