5-(3-bromo-4-methylpentyl)-4-methoxy-1-propylpyrazole

C13H23BrN2O — CID 114665454

IUPAC5-(3-bromo-4-methylpentyl)-4-methoxy-1-propylpyrazole
SMILESCCCn1ncc(OC)c1CCC(Br)C(C)C
InChIInChI=1S/C13H23BrN2O/c1-5-8-16-12(13(17-4)9-15-16)7-6-11(14)10(2)3/h9-11H,5-8H2,1-4H3
InChIKeyBXJHTCYJUVWUAV-UHFFFAOYSA-N
MW303.24 g/mol
LogP3.65
Rot. Bonds7

About 5-(3-bromo-4-methylpentyl)-4-methoxy-1-propylpyrazole

5-(3-bromo-4-methylpentyl)-4-methoxy-1-propylpyrazole (PubChem CID 114665454) has the molecular formula C13H23BrN2O and a molecular weight of 303.24 g/mol. Its IUPAC name is 5-(3-bromo-4-methylpentyl)-4-methoxy-1-propylpyrazole.

Molecular Properties

Compound Name5-(3-bromo-4-methylpentyl)-4-methoxy-1-propylpyrazole
PubChem CID114665454
Molecular FormulaC13H23BrN2O
Molecular Weight303.24 g/mol
Exact Mass302.10
IUPAC Name5-(3-bromo-4-methylpentyl)-4-methoxy-1-propylpyrazole
SMILESCCCn1ncc(OC)c1CCC(Br)C(C)C
InChIInChI=1S/C13H23BrN2O/c1-5-8-16-12(13(17-4)9-15-16)7-6-11(14)10(2)3/h9-11H,5-8H2,1-4H3
InChIKeyBXJHTCYJUVWUAV-UHFFFAOYSA-N
XLogP3.65
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-bromo-4-methylpentyl)-4-methoxy-1-methylpyrazole
CID 114665460
1-(4-methoxy-1-propylpyrazol-5-yl)-4-methylpentan-3-amine
CID 114663877
1-(4-methoxy-1-propylpyrazol-5-yl)-4,4-dimethylpentan-3-ol
CID 114665013
3-(4-methoxy-1-propylpyrazol-5-yl)-1-phenylpropan-1-amine
CID 114663919
5-(3-bromohexyl)-4-methoxy-1-propan-2-ylpyrazole
CID 114665415
2-(4-methoxy-1-propylpyrazol-5-yl)acetaldehyde
CID 114662451
N-[(4-methoxy-1-propylpyrazol-5-yl)methyl]-2-methylpropan-2-amine
CID 114652183
1-(1-ethyl-4-methoxypyrazol-5-yl)-N-methylhexan-3-amine
CID 114664174
2-[5-(3-chloro-4,4-dimethylpentyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine
CID 114665311
2-ethoxy-1-(4-methoxy-1-propylpyrazol-5-yl)propan-1-ol
CID 114643704
3-(4-methoxy-1-propylpyrazol-5-yl)-N-methylbutan-1-amine
CID 114666702
1-(4-methoxy-1-propylpyrazol-5-yl)ethylhydrazine
CID 105201289

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-methylpentyl)-4-methoxy-1-propylpyrazole?
The IUPAC name of 5-(3-bromo-4-methylpentyl)-4-methoxy-1-propylpyrazole (CID 114665454) is 5-(3-bromo-4-methylpentyl)-4-methoxy-1-propylpyrazole.
What is the SMILES notation for 5-(3-bromo-4-methylpentyl)-4-methoxy-1-propylpyrazole?
The canonical SMILES for 5-(3-bromo-4-methylpentyl)-4-methoxy-1-propylpyrazole is CCCn1ncc(OC)c1CCC(Br)C(C)C.
What is the InChIKey of 5-(3-bromo-4-methylpentyl)-4-methoxy-1-propylpyrazole?
The InChIKey is BXJHTCYJUVWUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2O/c1-5-8-16-12(13(17-4)9-15-16)7-6-11(14)10(2)3/h9-11H,5-8H2,1-4H3.
What are the key properties of 5-(3-bromo-4-methylpentyl)-4-methoxy-1-propylpyrazole?
5-(3-bromo-4-methylpentyl)-4-methoxy-1-propylpyrazole has a molecular weight of 303.24 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-methylpentyl)-4-methoxy-1-propylpyrazole is sourced from PubChem (CID 114665454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).