4-bromo-5-(3-chlorocycloheptyl)-1-propylpyrazole

C13H20BrClN2 — CID 114665248

IUPAC4-bromo-5-(3-chlorocycloheptyl)-1-propylpyrazole
SMILESCCCn1ncc(Br)c1C1CCCCC(Cl)C1
InChIInChI=1S/C13H20BrClN2/c1-2-7-17-13(12(14)9-16-17)10-5-3-4-6-11(15)8-10/h9-11H,2-8H2,1H3
InChIKeyYSZUFXIMOCOQPK-UHFFFAOYSA-N
MW319.67 g/mol
LogP4.71
Rot. Bonds3

About 4-bromo-5-(3-chlorocycloheptyl)-1-propylpyrazole

4-bromo-5-(3-chlorocycloheptyl)-1-propylpyrazole (PubChem CID 114665248) has the molecular formula C13H20BrClN2 and a molecular weight of 319.67 g/mol. Its IUPAC name is 4-bromo-5-(3-chlorocycloheptyl)-1-propylpyrazole.

Molecular Properties

Compound Name4-bromo-5-(3-chlorocycloheptyl)-1-propylpyrazole
PubChem CID114665248
Molecular FormulaC13H20BrClN2
Molecular Weight319.67 g/mol
Exact Mass318.05
IUPAC Name4-bromo-5-(3-chlorocycloheptyl)-1-propylpyrazole
SMILESCCCn1ncc(Br)c1C1CCCCC(Cl)C1
InChIInChI=1S/C13H20BrClN2/c1-2-7-17-13(12(14)9-16-17)10-5-3-4-6-11(15)8-10/h9-11H,2-8H2,1H3
InChIKeyYSZUFXIMOCOQPK-UHFFFAOYSA-N
XLogP4.71
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 54.71
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

4-bromo-5-(3-chlorocycloheptyl)-1-methylpyrazole
CID 114665249
3-(4-bromo-1-propylpyrazol-5-yl)-N-methylcyclohexan-1-amine
CID 114664137
4-bromo-5-(2-chlorocycloheptyl)-1-propylpyrazole
CID 114662563
4-bromo-5-(2-bromocyclohexyl)-1-propylpyrazole
CID 114662597
4-chloro-5-(3-chlorocycloheptyl)-1-(2-methoxyethyl)pyrazole
CID 114665250
3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethylcycloheptan-1-amine
CID 114664233
2-(4-bromo-1-propylpyrazol-5-yl)cyclobutan-1-amine
CID 114666406
4-bromo-5-(3-chlorocyclopenten-1-yl)-1-propylpyrazole
CID 114665700
5-(3-chlorocyclohexyl)-1-ethyl-4-methoxypyrazole
CID 114665227
2-[4-bromo-5-(3-bromocyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 114665381
5-(3-bromocyclopentyl)-4-chloro-1-propylpyrazole
CID 114665372
N-[[2-(4-bromo-1-propylpyrazol-5-yl)cyclohexyl]methyl]-2-methylpropan-2-amine
CID 114667257

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(3-chlorocycloheptyl)-1-propylpyrazole?
The IUPAC name of 4-bromo-5-(3-chlorocycloheptyl)-1-propylpyrazole (CID 114665248) is 4-bromo-5-(3-chlorocycloheptyl)-1-propylpyrazole.
What is the SMILES notation for 4-bromo-5-(3-chlorocycloheptyl)-1-propylpyrazole?
The canonical SMILES for 4-bromo-5-(3-chlorocycloheptyl)-1-propylpyrazole is CCCn1ncc(Br)c1C1CCCCC(Cl)C1.
What is the InChIKey of 4-bromo-5-(3-chlorocycloheptyl)-1-propylpyrazole?
The InChIKey is YSZUFXIMOCOQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrClN2/c1-2-7-17-13(12(14)9-16-17)10-5-3-4-6-11(15)8-10/h9-11H,2-8H2,1H3.
What are the key properties of 4-bromo-5-(3-chlorocycloheptyl)-1-propylpyrazole?
4-bromo-5-(3-chlorocycloheptyl)-1-propylpyrazole has a molecular weight of 319.67 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(3-chlorocycloheptyl)-1-propylpyrazole is sourced from PubChem (CID 114665248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).