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

C12H18BrN3 — CID 106221303

IUPACN-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pent-4-yn-1-amine
SMILESC#CCCCNCc1c(Br)c(CC)nn1C
InChIInChI=1S/C12H18BrN3/c1-4-6-7-8-14-9-11-12(13)10(5-2)15-16(11)3/h1,14H,5-9H2,2-3H3
InChIKeyGMSWRQLFQCRDTE-UHFFFAOYSA-N
MW284.20 g/mol
LogP2.25
Rot. Bonds6

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

N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pent-4-yn-1-amine (PubChem CID 106221303) has the molecular formula C12H18BrN3 and a molecular weight of 284.20 g/mol. Its IUPAC name is N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pent-4-yn-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pent-4-yn-1-amine
PubChem CID106221303
Molecular FormulaC12H18BrN3
Molecular Weight284.20 g/mol
Exact Mass283.07
IUPAC NameN-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pent-4-yn-1-amine
SMILESC#CCCCNCc1c(Br)c(CC)nn1C
InChIInChI=1S/C12H18BrN3/c1-4-6-7-8-14-9-11-12(13)10(5-2)15-16(11)3/h1,14H,5-9H2,2-3H3
InChIKeyGMSWRQLFQCRDTE-UHFFFAOYSA-N
XLogP2.25
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]octan-1-amine
CID 115567685
5-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pentan-1-amine
CID 107320285
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]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 114536466
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]pent-4-yn-1-amine
CID 115885749
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethoxy-2-methylpropan-1-amine
CID 114941895
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
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
2-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]phenol
CID 114331951
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-2-methylbutan-1-amine
CID 66089457
[1-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]cyclopropyl]methanol
CID 113313219

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pent-4-yn-1-amine?
The IUPAC name of N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pent-4-yn-1-amine (CID 106221303) is N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pent-4-yn-1-amine.
What is the SMILES notation for N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pent-4-yn-1-amine?
The canonical SMILES for N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pent-4-yn-1-amine is C#CCCCNCc1c(Br)c(CC)nn1C.
What is the InChIKey of N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pent-4-yn-1-amine?
The InChIKey is GMSWRQLFQCRDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3/c1-4-6-7-8-14-9-11-12(13)10(5-2)15-16(11)3/h1,14H,5-9H2,2-3H3.
What are the key properties of N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pent-4-yn-1-amine?
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pent-4-yn-1-amine has a molecular weight of 284.20 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pent-4-yn-1-amine is sourced from PubChem (CID 106221303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).