3-[3-bromo-2-(3-chlorophenyl)propyl]-1-cyclopentylpyrazole

C17H20BrClN2 — CID 79430885

IUPAC3-[3-bromo-2-(3-chlorophenyl)propyl]-1-cyclopentylpyrazole
SMILESClc1cccc(C(CBr)Cc2ccn(C3CCCC3)n2)c1
InChIInChI=1S/C17H20BrClN2/c18-12-14(13-4-3-5-15(19)10-13)11-16-8-9-21(20-16)17-6-1-2-7-17/h3-5,8-10,14,17H,1-2,6-7,11-12H2
InChIKeyQHKOZJRPJJZSGI-UHFFFAOYSA-N
MW367.72 g/mol
LogP5.37
Rot. Bonds5

About 3-[3-bromo-2-(3-chlorophenyl)propyl]-1-cyclopentylpyrazole

3-[3-bromo-2-(3-chlorophenyl)propyl]-1-cyclopentylpyrazole (PubChem CID 79430885) has the molecular formula C17H20BrClN2 and a molecular weight of 367.72 g/mol. Its IUPAC name is 3-[3-bromo-2-(3-chlorophenyl)propyl]-1-cyclopentylpyrazole.

Molecular Properties

Compound Name3-[3-bromo-2-(3-chlorophenyl)propyl]-1-cyclopentylpyrazole
PubChem CID79430885
Molecular FormulaC17H20BrClN2
Molecular Weight367.72 g/mol
Exact Mass366.05
IUPAC Name3-[3-bromo-2-(3-chlorophenyl)propyl]-1-cyclopentylpyrazole
SMILESClc1cccc(C(CBr)Cc2ccn(C3CCCC3)n2)c1
InChIInChI=1S/C17H20BrClN2/c18-12-14(13-4-3-5-15(19)10-13)11-16-8-9-21(20-16)17-6-1-2-7-17/h3-5,8-10,14,17H,1-2,6-7,11-12H2
InChIKeyQHKOZJRPJJZSGI-UHFFFAOYSA-N
XLogP5.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.72
LogP ≤ 55.37
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-(3-bromophenyl)-2-(1-cyclopentylpyrazol-3-yl)ethanamine
CID 64784343
3-(2-chloropropyl)-1-cyclopentylpyrazole
CID 130480485
2-(1-cyclopentylpyrazol-3-yl)-1-(3-methylphenyl)ethanamine
CID 64784709
2-(1-cyclopentylpyrazol-3-yl)-1-(2,3-dichlorophenyl)ethanamine
CID 104994021
3-(4-bromo-2-methylpentyl)-1-cyclohexylpyrazole
CID 64778967
2-(1-cyclopentylpyrazol-3-yl)-N-methyl-1-phenylethanamine
CID 64777224
4-chloro-2-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline
CID 79528565
2-cyclopentyl-3-(1-cyclopentylpyrazol-3-yl)propan-1-amine
CID 112569583
1-(4-bromophenyl)-2-(1-cyclopentylpyrazol-3-yl)ethanol
CID 64784263
2-(1-cyclopentylpyrazol-3-yl)-1-(2,5-dichlorophenyl)ethanone
CID 114977374
1-[3-bromo-2-(3-chlorophenyl)propyl]-4-propan-2-ylbenzene
CID 79432003
3-(1-cyclopentylpyrazol-3-yl)-2-fluoropropan-1-amine
CID 112562613

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-2-(3-chlorophenyl)propyl]-1-cyclopentylpyrazole?
The IUPAC name of 3-[3-bromo-2-(3-chlorophenyl)propyl]-1-cyclopentylpyrazole (CID 79430885) is 3-[3-bromo-2-(3-chlorophenyl)propyl]-1-cyclopentylpyrazole.
What is the SMILES notation for 3-[3-bromo-2-(3-chlorophenyl)propyl]-1-cyclopentylpyrazole?
The canonical SMILES for 3-[3-bromo-2-(3-chlorophenyl)propyl]-1-cyclopentylpyrazole is Clc1cccc(C(CBr)Cc2ccn(C3CCCC3)n2)c1.
What is the InChIKey of 3-[3-bromo-2-(3-chlorophenyl)propyl]-1-cyclopentylpyrazole?
The InChIKey is QHKOZJRPJJZSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrClN2/c18-12-14(13-4-3-5-15(19)10-13)11-16-8-9-21(20-16)17-6-1-2-7-17/h3-5,8-10,14,17H,1-2,6-7,11-12H2.
What are the key properties of 3-[3-bromo-2-(3-chlorophenyl)propyl]-1-cyclopentylpyrazole?
3-[3-bromo-2-(3-chlorophenyl)propyl]-1-cyclopentylpyrazole has a molecular weight of 367.72 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-2-(3-chlorophenyl)propyl]-1-cyclopentylpyrazole is sourced from PubChem (CID 79430885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).