1-[(2-bromo-5-methoxyphenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole

C16H20BrClN2O — CID 65326882

IUPAC1-[(2-bromo-5-methoxyphenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole
SMILESCCC(Cl)c1c(C)nn(Cc2cc(OC)ccc2Br)c1C
InChIInChI=1S/C16H20BrClN2O/c1-5-15(18)16-10(2)19-20(11(16)3)9-12-8-13(21-4)6-7-14(12)17/h6-8,15H,5,9H2,1-4H3
InChIKeyBDPUFPIXWGYFQU-UHFFFAOYSA-N
MW371.71 g/mol
LogP5.01
Rot. Bonds5

About 1-[(2-bromo-5-methoxyphenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole

1-[(2-bromo-5-methoxyphenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole (PubChem CID 65326882) has the molecular formula C16H20BrClN2O and a molecular weight of 371.71 g/mol. Its IUPAC name is 1-[(2-bromo-5-methoxyphenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[(2-bromo-5-methoxyphenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole
PubChem CID65326882
Molecular FormulaC16H20BrClN2O
Molecular Weight371.71 g/mol
Exact Mass370.04
IUPAC Name1-[(2-bromo-5-methoxyphenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole
SMILESCCC(Cl)c1c(C)nn(Cc2cc(OC)ccc2Br)c1C
InChIInChI=1S/C16H20BrClN2O/c1-5-15(18)16-10(2)19-20(11(16)3)9-12-8-13(21-4)6-7-14(12)17/h6-8,15H,5,9H2,1-4H3
InChIKeyBDPUFPIXWGYFQU-UHFFFAOYSA-N
XLogP5.01
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.71
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-amine
CID 65327317
2-[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 65322784
1-[(5-chloro-2-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole
CID 103049913
1-[(3-chloro-2-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole
CID 102859568
1-[(2-bromo-5-methoxyphenyl)methyl]-4-butan-2-ylpiperazine
CID 65326018
[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-diethylpyrazol-4-yl]methanol
CID 82700758
1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethyltriazol-4-amine
CID 79542535
1-bromo-2-(4-chloro-2-methylpentyl)-4-methoxybenzene
CID 65326063
4-(1-chloroethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]-3,5-dimethylpyrazole
CID 104794815
1-bromo-2-(3-chloro-2-methylbutyl)-4-methoxybenzene
CID 65326952
2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]butanenitrile
CID 65323423
1-(2-bromo-5-methoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-ol
CID 105100011

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole?
The IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole (CID 65326882) is 1-[(2-bromo-5-methoxyphenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[(2-bromo-5-methoxyphenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole?
The canonical SMILES for 1-[(2-bromo-5-methoxyphenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole is CCC(Cl)c1c(C)nn(Cc2cc(OC)ccc2Br)c1C.
What is the InChIKey of 1-[(2-bromo-5-methoxyphenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole?
The InChIKey is BDPUFPIXWGYFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN2O/c1-5-15(18)16-10(2)19-20(11(16)3)9-12-8-13(21-4)6-7-14(12)17/h6-8,15H,5,9H2,1-4H3.
What are the key properties of 1-[(2-bromo-5-methoxyphenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole?
1-[(2-bromo-5-methoxyphenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole has a molecular weight of 371.71 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-methoxyphenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 65326882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).