4-(2-bromoethyl)-1-(oxan-4-yl)pyrazole

C10H15BrN2O — CID 164658352

IUPAC4-(2-bromoethyl)-1-(oxan-4-yl)pyrazole
SMILESBrCCc1cnn(C2CCOCC2)c1
InChIInChI=1S/C10H15BrN2O/c11-4-1-9-7-12-13(8-9)10-2-5-14-6-3-10/h7-8,10H,1-6H2
InChIKeyRLNDYQQCTYVVRK-UHFFFAOYSA-N
MW259.15 g/mol
LogP2.17
Rot. Bonds3

About 4-(2-bromoethyl)-1-(oxan-4-yl)pyrazole

4-(2-bromoethyl)-1-(oxan-4-yl)pyrazole (PubChem CID 164658352) has the molecular formula C10H15BrN2O and a molecular weight of 259.15 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-(oxan-4-yl)pyrazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-(oxan-4-yl)pyrazole
PubChem CID164658352
Molecular FormulaC10H15BrN2O
Molecular Weight259.15 g/mol
Exact Mass258.04
IUPAC Name4-(2-bromoethyl)-1-(oxan-4-yl)pyrazole
SMILESBrCCc1cnn(C2CCOCC2)c1
InChIInChI=1S/C10H15BrN2O/c11-4-1-9-7-12-13(8-9)10-2-5-14-6-3-10/h7-8,10H,1-6H2
InChIKeyRLNDYQQCTYVVRK-UHFFFAOYSA-N
XLogP2.17
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.15
LogP ≤ 52.17
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

2-[1-(oxan-4-yl)pyrazol-4-yl]ethanamine
CID 63937711
N-methyl-3-[1-(oxan-4-yl)pyrazol-4-yl]propan-1-amine
CID 105481100
ethane;4-ethyl-1-(oxolan-3-yl)pyrazole
CID 164911737
4-ethyl-1-(oxolan-3-yl)pyrazole
CID 84731626
3-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]propanoic acid
CID 129462871
4-chloro-1-(oxan-4-yl)pyrazole
CID 84732827
4-(2-bromoethyl)-1-methylpyrazole
CID 54593836
3-(1-cyclopropylpyrazol-4-yl)propan-1-amine
CID 84764974
2-methyl-N-[[1-(oxolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine
CID 63564017
N-[[1-(oxolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine
CID 63564015
2-(1-piperidin-4-ylpyrazol-4-yl)ethanol
CID 105449212
4-[4-(2-aminoethyl)pyrazol-1-yl]cyclohexan-1-ol
CID 84734373

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-1-(oxan-4-yl)pyrazole?
The IUPAC name of 4-(2-bromoethyl)-1-(oxan-4-yl)pyrazole (CID 164658352) is 4-(2-bromoethyl)-1-(oxan-4-yl)pyrazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-(oxan-4-yl)pyrazole?
The canonical SMILES for 4-(2-bromoethyl)-1-(oxan-4-yl)pyrazole is BrCCc1cnn(C2CCOCC2)c1.
What is the InChIKey of 4-(2-bromoethyl)-1-(oxan-4-yl)pyrazole?
The InChIKey is RLNDYQQCTYVVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O/c11-4-1-9-7-12-13(8-9)10-2-5-14-6-3-10/h7-8,10H,1-6H2.
What are the key properties of 4-(2-bromoethyl)-1-(oxan-4-yl)pyrazole?
4-(2-bromoethyl)-1-(oxan-4-yl)pyrazole has a molecular weight of 259.15 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1-(oxan-4-yl)pyrazole is sourced from PubChem (CID 164658352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).