1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylnonan-1-amine

C16H30BrN3 — CID 105041983

IUPAC1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylnonan-1-amine
SMILESCCCCCCCCC(NC)c1c(Br)cnn1C(C)C
InChIInChI=1S/C16H30BrN3/c1-5-6-7-8-9-10-11-15(18-4)16-14(17)12-19-20(16)13(2)3/h12-13,15,18H,5-11H2,1-4H3
InChIKeyQJGMOXNWJQXQAJ-UHFFFAOYSA-N
MW344.34 g/mol
LogP5.24
Rot. Bonds10

About 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylnonan-1-amine

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylnonan-1-amine (PubChem CID 105041983) has the molecular formula C16H30BrN3 and a molecular weight of 344.34 g/mol. Its IUPAC name is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylnonan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylnonan-1-amine
PubChem CID105041983
Molecular FormulaC16H30BrN3
Molecular Weight344.34 g/mol
Exact Mass343.16
IUPAC Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylnonan-1-amine
SMILESCCCCCCCCC(NC)c1c(Br)cnn1C(C)C
InChIInChI=1S/C16H30BrN3/c1-5-6-7-8-9-10-11-15(18-4)16-14(17)12-19-20(16)13(2)3/h12-13,15,18H,5-11H2,1-4H3
InChIKeyQJGMOXNWJQXQAJ-UHFFFAOYSA-N
XLogP5.24
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.34
LogP ≤ 55.24
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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Related Compounds

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)nonylhydrazine
CID 105337039
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)hexan-1-ol
CID 114635708
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)pentan-1-ol
CID 114635608
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxy-N,3-dimethylbutan-1-amine
CID 105183990
1-(4-bromo-1-ethylpyrazol-5-yl)-4-methoxy-N-methylbutan-1-amine
CID 114653359
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methyl-N-propylpentan-1-amine
CID 114648745
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)-N-methylethanamine
CID 114647352
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-(oxan-2-yl)ethanamine
CID 114660447
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-thiophen-2-ylethanamine
CID 114649429
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(2-fluorophenyl)-N-methylethanamine
CID 114648607
[1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylpentyl]hydrazine
CID 105337015
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methylnonan-1-amine
CID 105054424

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylnonan-1-amine?
The IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylnonan-1-amine (CID 105041983) is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylnonan-1-amine.
What is the SMILES notation for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylnonan-1-amine?
The canonical SMILES for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylnonan-1-amine is CCCCCCCCC(NC)c1c(Br)cnn1C(C)C.
What is the InChIKey of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylnonan-1-amine?
The InChIKey is QJGMOXNWJQXQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30BrN3/c1-5-6-7-8-9-10-11-15(18-4)16-14(17)12-19-20(16)13(2)3/h12-13,15,18H,5-11H2,1-4H3.
What are the key properties of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylnonan-1-amine?
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylnonan-1-amine has a molecular weight of 344.34 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylnonan-1-amine is sourced from PubChem (CID 105041983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).