3-(bromomethyl)-1-pentan-3-ylpyrazole

C9H15BrN2 — CID 81222884

IUPAC3-(bromomethyl)-1-pentan-3-ylpyrazole
SMILESCCC(CC)n1ccc(CBr)n1
InChIInChI=1S/C9H15BrN2/c1-3-9(4-2)12-6-5-8(7-10)11-12/h5-6,9H,3-4,7H2,1-2H3
InChIKeyPAXMWYVIFOZPKI-UHFFFAOYSA-N
MW231.14 g/mol
LogP3.14
Rot. Bonds4

About 3-(bromomethyl)-1-pentan-3-ylpyrazole

3-(bromomethyl)-1-pentan-3-ylpyrazole (PubChem CID 81222884) has the molecular formula C9H15BrN2 and a molecular weight of 231.14 g/mol. Its IUPAC name is 3-(bromomethyl)-1-pentan-3-ylpyrazole.

Molecular Properties

Compound Name3-(bromomethyl)-1-pentan-3-ylpyrazole
PubChem CID81222884
Molecular FormulaC9H15BrN2
Molecular Weight231.14 g/mol
Exact Mass230.04
IUPAC Name3-(bromomethyl)-1-pentan-3-ylpyrazole
SMILESCCC(CC)n1ccc(CBr)n1
InChIInChI=1S/C9H15BrN2/c1-3-9(4-2)12-6-5-8(7-10)11-12/h5-6,9H,3-4,7H2,1-2H3
InChIKeyPAXMWYVIFOZPKI-UHFFFAOYSA-N
XLogP3.14
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.14
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-pentan-3-ylpyrazol-3-yl)propan-2-amine
CID 64785884
1-pentan-3-yl-3-(pyrrol-1-ylmethyl)pyrazole
CID 64779775
1-(1-pentan-3-ylpyrazol-3-yl)propan-2-ol
CID 64785051
3-(1-pentan-3-ylpyrazol-3-yl)propan-1-ol
CID 64778701
2-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclobutan-1-amine
CID 81013620
N'-ethyl-N'-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethane-1,2-diamine
CID 64799832
2,2,3,3-tetramethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclopropan-1-amine
CID 79359126
2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]ethanol
CID 64783656
4-(1-pentan-3-ylpyrazol-3-yl)butan-2-ol
CID 64777271
3-[(3-bromo-2-methylcyclopentyl)methyl]-1-pentan-3-ylpyrazole
CID 64907749
3-(4-bromo-2,2-dimethylpentyl)-1-pentan-3-ylpyrazole
CID 64778970
3-[(1-pentan-3-ylpyrazol-3-yl)methyl]pentan-2-ol
CID 64777467

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-pentan-3-ylpyrazole?
The IUPAC name of 3-(bromomethyl)-1-pentan-3-ylpyrazole (CID 81222884) is 3-(bromomethyl)-1-pentan-3-ylpyrazole.
What is the SMILES notation for 3-(bromomethyl)-1-pentan-3-ylpyrazole?
The canonical SMILES for 3-(bromomethyl)-1-pentan-3-ylpyrazole is CCC(CC)n1ccc(CBr)n1.
What is the InChIKey of 3-(bromomethyl)-1-pentan-3-ylpyrazole?
The InChIKey is PAXMWYVIFOZPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2/c1-3-9(4-2)12-6-5-8(7-10)11-12/h5-6,9H,3-4,7H2,1-2H3.
What are the key properties of 3-(bromomethyl)-1-pentan-3-ylpyrazole?
3-(bromomethyl)-1-pentan-3-ylpyrazole has a molecular weight of 231.14 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-pentan-3-ylpyrazole is sourced from PubChem (CID 81222884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).