4-[3-[(3-bromophenyl)methyl]-4-chlorobutyl]-1-methylpyrazole

C15H18BrClN2 — CID 103018312

IUPAC4-[3-[(3-bromophenyl)methyl]-4-chlorobutyl]-1-methylpyrazole
SMILESCn1cc(CCC(CCl)Cc2cccc(Br)c2)cn1
InChIInChI=1S/C15H18BrClN2/c1-19-11-14(10-18-19)6-5-13(9-17)7-12-3-2-4-15(16)8-12/h2-4,8,10-11,13H,5-7,9H2,1H3
InChIKeyMZOBGJGWVULVQE-UHFFFAOYSA-N
MW341.68 g/mol
LogP4.21
Rot. Bonds6

About 4-[3-[(3-bromophenyl)methyl]-4-chlorobutyl]-1-methylpyrazole

4-[3-[(3-bromophenyl)methyl]-4-chlorobutyl]-1-methylpyrazole (PubChem CID 103018312) has the molecular formula C15H18BrClN2 and a molecular weight of 341.68 g/mol. Its IUPAC name is 4-[3-[(3-bromophenyl)methyl]-4-chlorobutyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[3-[(3-bromophenyl)methyl]-4-chlorobutyl]-1-methylpyrazole
PubChem CID103018312
Molecular FormulaC15H18BrClN2
Molecular Weight341.68 g/mol
Exact Mass340.03
IUPAC Name4-[3-[(3-bromophenyl)methyl]-4-chlorobutyl]-1-methylpyrazole
SMILESCn1cc(CCC(CCl)Cc2cccc(Br)c2)cn1
InChIInChI=1S/C15H18BrClN2/c1-19-11-14(10-18-19)6-5-13(9-17)7-12-3-2-4-15(16)8-12/h2-4,8,10-11,13H,5-7,9H2,1H3
InChIKeyMZOBGJGWVULVQE-UHFFFAOYSA-N
XLogP4.21
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.68
LogP ≤ 54.21
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)-N-methyl-4-(1-methylpyrazol-4-yl)butan-2-amine
CID 103009371
2-[(3-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 66057828
1-(3-bromophenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)butan-2-amine
CID 103009375
4-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-1-methylpyrazole
CID 103018495
4-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-1-methylpyrazole
CID 66050323
2-benzyl-N-methyl-4-(1-methylpyrazol-4-yl)butan-1-amine
CID 103014288
1-bromo-3-[2-(chloromethyl)-4-ethoxybutyl]benzene
CID 66049447
2-benzyl-4-(1-methylpyrazol-4-yl)-N-propan-2-ylbutan-1-amine
CID 103014294
2-(3-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 79443440
2-benzyl-4-(1-methylpyrazol-4-yl)-N-propylbutan-1-amine
CID 103014292
2-[(2-bromophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)butan-1-amine
CID 103014397
1-bromo-3-[2-(chloromethyl)-4-phenoxybutyl]benzene
CID 66048802

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-bromophenyl)methyl]-4-chlorobutyl]-1-methylpyrazole?
The IUPAC name of 4-[3-[(3-bromophenyl)methyl]-4-chlorobutyl]-1-methylpyrazole (CID 103018312) is 4-[3-[(3-bromophenyl)methyl]-4-chlorobutyl]-1-methylpyrazole.
What is the SMILES notation for 4-[3-[(3-bromophenyl)methyl]-4-chlorobutyl]-1-methylpyrazole?
The canonical SMILES for 4-[3-[(3-bromophenyl)methyl]-4-chlorobutyl]-1-methylpyrazole is Cn1cc(CCC(CCl)Cc2cccc(Br)c2)cn1.
What is the InChIKey of 4-[3-[(3-bromophenyl)methyl]-4-chlorobutyl]-1-methylpyrazole?
The InChIKey is MZOBGJGWVULVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClN2/c1-19-11-14(10-18-19)6-5-13(9-17)7-12-3-2-4-15(16)8-12/h2-4,8,10-11,13H,5-7,9H2,1H3.
What are the key properties of 4-[3-[(3-bromophenyl)methyl]-4-chlorobutyl]-1-methylpyrazole?
4-[3-[(3-bromophenyl)methyl]-4-chlorobutyl]-1-methylpyrazole has a molecular weight of 341.68 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-bromophenyl)methyl]-4-chlorobutyl]-1-methylpyrazole is sourced from PubChem (CID 103018312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).