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

C11H19BrN2O — CID 114665460

IUPAC5-(3-bromo-4-methylpentyl)-4-methoxy-1-methylpyrazole
SMILESCOc1cnn(C)c1CCC(Br)C(C)C
InChIInChI=1S/C11H19BrN2O/c1-8(2)9(12)5-6-10-11(15-4)7-13-14(10)3/h7-9H,5-6H2,1-4H3
InChIKeyPTORKCMTXRWQRL-UHFFFAOYSA-N
MW275.19 g/mol
LogP2.78
Rot. Bonds5

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

5-(3-bromo-4-methylpentyl)-4-methoxy-1-methylpyrazole (PubChem CID 114665460) has the molecular formula C11H19BrN2O and a molecular weight of 275.19 g/mol. Its IUPAC name is 5-(3-bromo-4-methylpentyl)-4-methoxy-1-methylpyrazole.

Molecular Properties

Compound Name5-(3-bromo-4-methylpentyl)-4-methoxy-1-methylpyrazole
PubChem CID114665460
Molecular FormulaC11H19BrN2O
Molecular Weight275.19 g/mol
Exact Mass274.07
IUPAC Name5-(3-bromo-4-methylpentyl)-4-methoxy-1-methylpyrazole
SMILESCOc1cnn(C)c1CCC(Br)C(C)C
InChIInChI=1S/C11H19BrN2O/c1-8(2)9(12)5-6-10-11(15-4)7-13-14(10)3/h7-9H,5-6H2,1-4H3
InChIKeyPTORKCMTXRWQRL-UHFFFAOYSA-N
XLogP2.78
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 52.78
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-propylpyrazole
CID 114665454
1-(4-methoxy-1-methylpyrazol-5-yl)pentan-3-amine
CID 114663864
5-(3-bromopropyl)-4-methoxy-1-methylpyrazole
CID 114665346
5-(3-chloro-2-methylpropyl)-4-methoxy-1-methylpyrazole
CID 114665520
1-(4-methoxy-1-propylpyrazol-5-yl)-4-methylpentan-3-amine
CID 114663877
5-(3-bromohexyl)-4-methoxy-1-propan-2-ylpyrazole
CID 114665415
N-ethyl-3-(4-methoxy-1-methylpyrazol-5-yl)-1-phenylpropan-1-amine
CID 114664432
4-methoxy-1-methyl-5-(oxiran-2-ylmethyl)pyrazole
CID 114667613
4-bromo-5-(3-bromo-4-methylpentyl)-1-methyltriazole
CID 106463586
1-(4-methoxy-1-propylpyrazol-5-yl)-4,4-dimethylpentan-3-ol
CID 114665013
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

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-methylpentyl)-4-methoxy-1-methylpyrazole?
The IUPAC name of 5-(3-bromo-4-methylpentyl)-4-methoxy-1-methylpyrazole (CID 114665460) is 5-(3-bromo-4-methylpentyl)-4-methoxy-1-methylpyrazole.
What is the SMILES notation for 5-(3-bromo-4-methylpentyl)-4-methoxy-1-methylpyrazole?
The canonical SMILES for 5-(3-bromo-4-methylpentyl)-4-methoxy-1-methylpyrazole is COc1cnn(C)c1CCC(Br)C(C)C.
What is the InChIKey of 5-(3-bromo-4-methylpentyl)-4-methoxy-1-methylpyrazole?
The InChIKey is PTORKCMTXRWQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2O/c1-8(2)9(12)5-6-10-11(15-4)7-13-14(10)3/h7-9H,5-6H2,1-4H3.
What are the key properties of 5-(3-bromo-4-methylpentyl)-4-methoxy-1-methylpyrazole?
5-(3-bromo-4-methylpentyl)-4-methoxy-1-methylpyrazole has a molecular weight of 275.19 g/mol, XLogP of 2.78, 5 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-methylpyrazole is sourced from PubChem (CID 114665460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).