6-bromo-2,4-dichloro-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline

C19H11BrCl2FN3 — CID 86715619

IUPAC6-bromo-2,4-dichloro-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline
SMILESFc1cc(Br)cc2c(Cl)c(Cc3ccc(-n4cccn4)cc3)c(Cl)nc12
InChIInChI=1S/C19H11BrCl2FN3/c20-12-9-14-17(21)15(19(22)25-18(14)16(23)10-12)8-11-2-4-13(5-3-11)26-7-1-6-24-26/h1-7,9-10H,8H2
InChIKeyALVCEESBMCRQLW-UHFFFAOYSA-N
MW451.13 g/mol
LogP6.22
Rot. Bonds3

About 6-bromo-2,4-dichloro-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline

6-bromo-2,4-dichloro-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline (PubChem CID 86715619) has the molecular formula C19H11BrCl2FN3 and a molecular weight of 451.13 g/mol. Its IUPAC name is 6-bromo-2,4-dichloro-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline.

Molecular Properties

Compound Name6-bromo-2,4-dichloro-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline
PubChem CID86715619
Molecular FormulaC19H11BrCl2FN3
Molecular Weight451.13 g/mol
Exact Mass448.95
IUPAC Name6-bromo-2,4-dichloro-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline
SMILESFc1cc(Br)cc2c(Cl)c(Cc3ccc(-n4cccn4)cc3)c(Cl)nc12
InChIInChI=1S/C19H11BrCl2FN3/c20-12-9-14-17(21)15(19(22)25-18(14)16(23)10-12)8-11-2-4-13(5-3-11)26-7-1-6-24-26/h1-7,9-10H,8H2
InChIKeyALVCEESBMCRQLW-UHFFFAOYSA-N
XLogP6.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.13
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,4-dichloro-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline?
The IUPAC name of 6-bromo-2,4-dichloro-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline (CID 86715619) is 6-bromo-2,4-dichloro-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline.
What is the SMILES notation for 6-bromo-2,4-dichloro-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline?
The canonical SMILES for 6-bromo-2,4-dichloro-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline is Fc1cc(Br)cc2c(Cl)c(Cc3ccc(-n4cccn4)cc3)c(Cl)nc12.
What is the InChIKey of 6-bromo-2,4-dichloro-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline?
The InChIKey is ALVCEESBMCRQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrCl2FN3/c20-12-9-14-17(21)15(19(22)25-18(14)16(23)10-12)8-11-2-4-13(5-3-11)26-7-1-6-24-26/h1-7,9-10H,8H2.
What are the key properties of 6-bromo-2,4-dichloro-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline?
6-bromo-2,4-dichloro-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline has a molecular weight of 451.13 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,4-dichloro-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline is sourced from PubChem (CID 86715619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).