1-[(2-bromo-4-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole

C13H13BrClFN2 — CID 62730571

IUPAC1-[(2-bromo-4-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole
SMILESCCC(Cl)c1cnn(Cc2ccc(F)cc2Br)c1
InChIInChI=1S/C13H13BrClFN2/c1-2-13(15)10-6-17-18(8-10)7-9-3-4-11(16)5-12(9)14/h3-6,8,13H,2,7H2,1H3
InChIKeyPTBIZJIVJYEDJF-UHFFFAOYSA-N
MW331.62 g/mol
LogP4.52
Rot. Bonds4

About 1-[(2-bromo-4-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole

1-[(2-bromo-4-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole (PubChem CID 62730571) has the molecular formula C13H13BrClFN2 and a molecular weight of 331.62 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole
PubChem CID62730571
Molecular FormulaC13H13BrClFN2
Molecular Weight331.62 g/mol
Exact Mass329.99
IUPAC Name1-[(2-bromo-4-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole
SMILESCCC(Cl)c1cnn(Cc2ccc(F)cc2Br)c1
InChIInChI=1S/C13H13BrClFN2/c1-2-13(15)10-6-17-18(8-10)7-9-3-4-11(16)5-12(9)14/h3-6,8,13H,2,7H2,1H3
InChIKeyPTBIZJIVJYEDJF-UHFFFAOYSA-N
XLogP4.52
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.62
LogP ≤ 54.52
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-[(2-chloro-3-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole
CID 112654315
N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine
CID 62731399
N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 62729753
2-[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]aniline
CID 63338379
1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine
CID 62731601
1-[(4-chlorophenyl)methyl]-4-(1-chloropropyl)pyrazole
CID 55109177
1-[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine
CID 62731796
3-[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]aniline
CID 63338231
4-(1-chloropropyl)-1-[(1-ethylpyrazol-4-yl)methyl]pyrazole
CID 62729663
1-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine
CID 62729800
1-[1-[(2-bromophenyl)methyl]pyrazol-4-yl]propan-1-amine
CID 55110447
1-[(2-bromo-5-fluorophenyl)methyl]-4-iodopyrazole
CID 78997457

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole (CID 62730571) is 1-[(2-bromo-4-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole is CCC(Cl)c1cnn(Cc2ccc(F)cc2Br)c1.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole?
The InChIKey is PTBIZJIVJYEDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClFN2/c1-2-13(15)10-6-17-18(8-10)7-9-3-4-11(16)5-12(9)14/h3-6,8,13H,2,7H2,1H3.
What are the key properties of 1-[(2-bromo-4-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole?
1-[(2-bromo-4-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole has a molecular weight of 331.62 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole is sourced from PubChem (CID 62730571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).