5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1,3-diethylpyrazole

C17H22BrClN2 — CID 104846518

IUPAC5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1,3-diethylpyrazole
SMILESCCc1nn(CC)c(CC(C)C(Br)c2ccccc2)c1Cl
InChIInChI=1S/C17H22BrClN2/c1-4-14-17(19)15(21(5-2)20-14)11-12(3)16(18)13-9-7-6-8-10-13/h6-10,12,16H,4-5,11H2,1-3H3
InChIKeyXJTVRAIPMTVEKD-UHFFFAOYSA-N
MW369.73 g/mol
LogP5.43
Rot. Bonds6

About 5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1,3-diethylpyrazole

5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1,3-diethylpyrazole (PubChem CID 104846518) has the molecular formula C17H22BrClN2 and a molecular weight of 369.73 g/mol. Its IUPAC name is 5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1,3-diethylpyrazole.

Molecular Properties

Compound Name5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1,3-diethylpyrazole
PubChem CID104846518
Molecular FormulaC17H22BrClN2
Molecular Weight369.73 g/mol
Exact Mass368.07
IUPAC Name5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1,3-diethylpyrazole
SMILESCCc1nn(CC)c(CC(C)C(Br)c2ccccc2)c1Cl
InChIInChI=1S/C17H22BrClN2/c1-4-14-17(19)15(21(5-2)20-14)11-12(3)16(18)13-9-7-6-8-10-13/h6-10,12,16H,4-5,11H2,1-3H3
InChIKeyXJTVRAIPMTVEKD-UHFFFAOYSA-N
XLogP5.43
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.73
LogP ≤ 55.43
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

5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1-ethyl-3-methylpyrazole
CID 104846532
5-(3-bromo-2-phenylpropyl)-4-chloro-1,3-diethylpyrazole
CID 66041659
4-chloro-5-[3-chloro-2-(3-methylphenyl)propyl]-1,3-diethylpyrazole
CID 79423087
2-(2-bromophenyl)-3-(4-chloro-1,3-diethylpyrazol-5-yl)propan-1-ol
CID 79437383
3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-(3-fluorophenyl)propan-1-amine
CID 79432932
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3,5-dichlorophenyl)ethanamine
CID 105001430
1-(4-bromo-3-chlorophenyl)-2-(4-chloro-1,3-diethylpyrazol-5-yl)ethanol
CID 115815329
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine
CID 105001342
1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-2-yl]propan-2-amine
CID 66406268
1-(4-bromo-3-fluorophenyl)-2-(4-chloro-1,3-diethylpyrazol-5-yl)ethanol
CID 81432213
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-amine
CID 79616081
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-pyridinyl)ethanamine
CID 105161498

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1,3-diethylpyrazole?
The IUPAC name of 5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1,3-diethylpyrazole (CID 104846518) is 5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1,3-diethylpyrazole.
What is the SMILES notation for 5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1,3-diethylpyrazole?
The canonical SMILES for 5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1,3-diethylpyrazole is CCc1nn(CC)c(CC(C)C(Br)c2ccccc2)c1Cl.
What is the InChIKey of 5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1,3-diethylpyrazole?
The InChIKey is XJTVRAIPMTVEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrClN2/c1-4-14-17(19)15(21(5-2)20-14)11-12(3)16(18)13-9-7-6-8-10-13/h6-10,12,16H,4-5,11H2,1-3H3.
What are the key properties of 5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1,3-diethylpyrazole?
5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1,3-diethylpyrazole has a molecular weight of 369.73 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1,3-diethylpyrazole is sourced from PubChem (CID 104846518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).