5-[2-(3-bromophenyl)-3-chloropropyl]-4-chloro-1,3-dimethylpyrazole

C14H15BrCl2N2 — CID 79431748

IUPAC5-[2-(3-bromophenyl)-3-chloropropyl]-4-chloro-1,3-dimethylpyrazole
SMILESCc1nn(C)c(CC(CCl)c2cccc(Br)c2)c1Cl
InChIInChI=1S/C14H15BrCl2N2/c1-9-14(17)13(19(2)18-9)7-11(8-16)10-4-3-5-12(15)6-10/h3-6,11H,7-8H2,1-2H3
InChIKeyXIFCZABQNOEWOK-UHFFFAOYSA-N
MW362.10 g/mol
LogP4.71
Rot. Bonds4

About 5-[2-(3-bromophenyl)-3-chloropropyl]-4-chloro-1,3-dimethylpyrazole

5-[2-(3-bromophenyl)-3-chloropropyl]-4-chloro-1,3-dimethylpyrazole (PubChem CID 79431748) has the molecular formula C14H15BrCl2N2 and a molecular weight of 362.10 g/mol. Its IUPAC name is 5-[2-(3-bromophenyl)-3-chloropropyl]-4-chloro-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-[2-(3-bromophenyl)-3-chloropropyl]-4-chloro-1,3-dimethylpyrazole
PubChem CID79431748
Molecular FormulaC14H15BrCl2N2
Molecular Weight362.10 g/mol
Exact Mass359.98
IUPAC Name5-[2-(3-bromophenyl)-3-chloropropyl]-4-chloro-1,3-dimethylpyrazole
SMILESCc1nn(C)c(CC(CCl)c2cccc(Br)c2)c1Cl
InChIInChI=1S/C14H15BrCl2N2/c1-9-14(17)13(19(2)18-9)7-11(8-16)10-4-3-5-12(15)6-10/h3-6,11H,7-8H2,1-2H3
InChIKeyXIFCZABQNOEWOK-UHFFFAOYSA-N
XLogP4.71
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.10
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

3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(3-methylphenyl)propan-1-amine
CID 79416832
[2-(3-bromophenyl)-3-chloropropyl]-trimethylsilane
CID 106324242
5-[3-bromo-2-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole
CID 79418198
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[3-(dimethylamino)phenyl]ethanol
CID 105106467
1-(4-bromo-3,5-dimethylphenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine
CID 114330434
3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-methyl-1-phenylpropan-1-ol
CID 104846129
1-(3-bromo-5-methylphenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethylethanamine
CID 104996502
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2,5-dibromophenyl)-N-ethylethanamine
CID 104996741
3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(3-fluorophenyl)propanoic acid
CID 79440853
3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(2-methylphenyl)propan-1-amine
CID 79420924
3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(4-fluorophenyl)propan-1-amine
CID 79442250
1-(4-bromo-3-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine
CID 104996860

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-bromophenyl)-3-chloropropyl]-4-chloro-1,3-dimethylpyrazole?
The IUPAC name of 5-[2-(3-bromophenyl)-3-chloropropyl]-4-chloro-1,3-dimethylpyrazole (CID 79431748) is 5-[2-(3-bromophenyl)-3-chloropropyl]-4-chloro-1,3-dimethylpyrazole.
What is the SMILES notation for 5-[2-(3-bromophenyl)-3-chloropropyl]-4-chloro-1,3-dimethylpyrazole?
The canonical SMILES for 5-[2-(3-bromophenyl)-3-chloropropyl]-4-chloro-1,3-dimethylpyrazole is Cc1nn(C)c(CC(CCl)c2cccc(Br)c2)c1Cl.
What is the InChIKey of 5-[2-(3-bromophenyl)-3-chloropropyl]-4-chloro-1,3-dimethylpyrazole?
The InChIKey is XIFCZABQNOEWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrCl2N2/c1-9-14(17)13(19(2)18-9)7-11(8-16)10-4-3-5-12(15)6-10/h3-6,11H,7-8H2,1-2H3.
What are the key properties of 5-[2-(3-bromophenyl)-3-chloropropyl]-4-chloro-1,3-dimethylpyrazole?
5-[2-(3-bromophenyl)-3-chloropropyl]-4-chloro-1,3-dimethylpyrazole has a molecular weight of 362.10 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-bromophenyl)-3-chloropropyl]-4-chloro-1,3-dimethylpyrazole is sourced from PubChem (CID 79431748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).