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

C11H16BrClN2 — CID 114665249

IUPAC4-bromo-5-(3-chlorocycloheptyl)-1-methylpyrazole
SMILESCn1ncc(Br)c1C1CCCCC(Cl)C1
InChIInChI=1S/C11H16BrClN2/c1-15-11(10(12)7-14-15)8-4-2-3-5-9(13)6-8/h7-9H,2-6H2,1H3
InChIKeyXJLRTICSGNXBBJ-UHFFFAOYSA-N
MW291.62 g/mol
LogP3.84
Rot. Bonds1

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

4-bromo-5-(3-chlorocycloheptyl)-1-methylpyrazole (PubChem CID 114665249) has the molecular formula C11H16BrClN2 and a molecular weight of 291.62 g/mol. Its IUPAC name is 4-bromo-5-(3-chlorocycloheptyl)-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-5-(3-chlorocycloheptyl)-1-methylpyrazole
PubChem CID114665249
Molecular FormulaC11H16BrClN2
Molecular Weight291.62 g/mol
Exact Mass290.02
IUPAC Name4-bromo-5-(3-chlorocycloheptyl)-1-methylpyrazole
SMILESCn1ncc(Br)c1C1CCCCC(Cl)C1
InChIInChI=1S/C11H16BrClN2/c1-15-11(10(12)7-14-15)8-4-2-3-5-9(13)6-8/h7-9H,2-6H2,1H3
InChIKeyXJLRTICSGNXBBJ-UHFFFAOYSA-N
XLogP3.84
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.62
LogP ≤ 53.84
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-cyclopropyl-1-methyl-1H-pyrazole
CID 70800682
4-bromo-5-(cyclopropylmethyl)-1-methyl-1H-pyrazole
CID 135274332
2-[(4-Bromo-1-methylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine
CID 107443558
2-[(4-Bromo-1-propylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine
CID 107443688
2-[(4-Bromo-1-ethylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine
CID 107443762
4-bromo-3-i-propyl-1-(chloromethyl)-1H-pyrazole hydrochloride
CID 23149184
4-Bromo-1-(chloromethyl)-3-propan-2-ylpyrazole
CID 23149185
4-Bromo-3-tert-butyl-1-(chloromethyl)pyrazole
CID 23149192
4-bromo-1-methyl-3-(propan-2-yl)-1H-pyrazole
CID 58691449
4-Bromo-1-ethyl-3-isopropyl-1H-pyrazole
CID 68300263
4-bromo-3-cyclohexyl-1-methyl-1H-Pyrazole
CID 68743038
4-Bromo-5-cyclohexyl-1-methylpyrazole
CID 68743670

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(3-chlorocycloheptyl)-1-methylpyrazole?
The IUPAC name of 4-bromo-5-(3-chlorocycloheptyl)-1-methylpyrazole (CID 114665249) is 4-bromo-5-(3-chlorocycloheptyl)-1-methylpyrazole.
What is the SMILES notation for 4-bromo-5-(3-chlorocycloheptyl)-1-methylpyrazole?
The canonical SMILES for 4-bromo-5-(3-chlorocycloheptyl)-1-methylpyrazole is Cn1ncc(Br)c1C1CCCCC(Cl)C1.
What is the InChIKey of 4-bromo-5-(3-chlorocycloheptyl)-1-methylpyrazole?
The InChIKey is XJLRTICSGNXBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrClN2/c1-15-11(10(12)7-14-15)8-4-2-3-5-9(13)6-8/h7-9H,2-6H2,1H3.
What are the key properties of 4-bromo-5-(3-chlorocycloheptyl)-1-methylpyrazole?
4-bromo-5-(3-chlorocycloheptyl)-1-methylpyrazole has a molecular weight of 291.62 g/mol, XLogP of 3.84, 1 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-methylpyrazole is sourced from PubChem (CID 114665249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).