5-(3-bromohexyl)-4-methoxy-1-propan-2-ylpyrazole

C13H23BrN2O — CID 114665415

IUPAC5-(3-bromohexyl)-4-methoxy-1-propan-2-ylpyrazole
SMILESCCCC(Br)CCc1c(OC)cnn1C(C)C
InChIInChI=1S/C13H23BrN2O/c1-5-6-11(14)7-8-12-13(17-4)9-15-16(12)10(2)3/h9-11H,5-8H2,1-4H3
InChIKeyNJPJKNRCKPFVOA-UHFFFAOYSA-N
MW303.24 g/mol
LogP3.97
Rot. Bonds7

About 5-(3-bromohexyl)-4-methoxy-1-propan-2-ylpyrazole

5-(3-bromohexyl)-4-methoxy-1-propan-2-ylpyrazole (PubChem CID 114665415) has the molecular formula C13H23BrN2O and a molecular weight of 303.24 g/mol. Its IUPAC name is 5-(3-bromohexyl)-4-methoxy-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-(3-bromohexyl)-4-methoxy-1-propan-2-ylpyrazole
PubChem CID114665415
Molecular FormulaC13H23BrN2O
Molecular Weight303.24 g/mol
Exact Mass302.10
IUPAC Name5-(3-bromohexyl)-4-methoxy-1-propan-2-ylpyrazole
SMILESCCCC(Br)CCc1c(OC)cnn1C(C)C
InChIInChI=1S/C13H23BrN2O/c1-5-6-11(14)7-8-12-13(17-4)9-15-16(12)10(2)3/h9-11H,5-8H2,1-4H3
InChIKeyNJPJKNRCKPFVOA-UHFFFAOYSA-N
XLogP3.97
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 ≤ 53.97
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

1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)pentan-3-ol
CID 114664968
1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-4-methyl-N-propylpentan-3-amine
CID 114664319
4-(4-methoxy-1-propan-2-ylpyrazol-5-yl)butan-2-one
CID 114663497
N-[(4-methoxy-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine
CID 114652068
5-(3-bromo-4-methylpentyl)-4-methoxy-1-propylpyrazole
CID 114665454
5-(3-bromo-4-methylpentyl)-4-methoxy-1-methylpyrazole
CID 114665460
1-(1-ethyl-4-methoxypyrazol-5-yl)-N-methylhexan-3-amine
CID 114664174
[1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-propylpentyl]hydrazine
CID 105339522
1-(4-methoxy-1-methylpyrazol-5-yl)pentan-3-amine
CID 114663864
1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)pentan-1-amine
CID 114657506
4-methoxy-5-methyl-1-propan-2-ylpyrazole
CID 149332345
1-(4-methoxy-1-propylpyrazol-5-yl)-4-methylpentan-3-amine
CID 114663877

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromohexyl)-4-methoxy-1-propan-2-ylpyrazole?
The IUPAC name of 5-(3-bromohexyl)-4-methoxy-1-propan-2-ylpyrazole (CID 114665415) is 5-(3-bromohexyl)-4-methoxy-1-propan-2-ylpyrazole.
What is the SMILES notation for 5-(3-bromohexyl)-4-methoxy-1-propan-2-ylpyrazole?
The canonical SMILES for 5-(3-bromohexyl)-4-methoxy-1-propan-2-ylpyrazole is CCCC(Br)CCc1c(OC)cnn1C(C)C.
What is the InChIKey of 5-(3-bromohexyl)-4-methoxy-1-propan-2-ylpyrazole?
The InChIKey is NJPJKNRCKPFVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2O/c1-5-6-11(14)7-8-12-13(17-4)9-15-16(12)10(2)3/h9-11H,5-8H2,1-4H3.
What are the key properties of 5-(3-bromohexyl)-4-methoxy-1-propan-2-ylpyrazole?
5-(3-bromohexyl)-4-methoxy-1-propan-2-ylpyrazole has a molecular weight of 303.24 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromohexyl)-4-methoxy-1-propan-2-ylpyrazole is sourced from PubChem (CID 114665415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).