3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinoline

C18H10BrClFN3 — CID 146662199

IUPAC3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinoline
SMILESFc1ccc(Cl)cc1-c1[nH]ncc1-c1ccc2ncc(Br)cc2c1
InChIInChI=1S/C18H10BrClFN3/c19-12-6-11-5-10(1-4-17(11)22-8-12)15-9-23-24-18(15)14-7-13(20)2-3-16(14)21/h1-9H,(H,23,24)
InChIKeyVKDYASVRFWJPHK-UHFFFAOYSA-N
MW402.65 g/mol
LogP5.85
Rot. Bonds2

About 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinoline

3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinoline (PubChem CID 146662199) has the molecular formula C18H10BrClFN3 and a molecular weight of 402.65 g/mol. Its IUPAC name is 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinoline.

Molecular Properties

Compound Name3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinoline
PubChem CID146662199
Molecular FormulaC18H10BrClFN3
Molecular Weight402.65 g/mol
Exact Mass400.97
IUPAC Name3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinoline
SMILESFc1ccc(Cl)cc1-c1[nH]ncc1-c1ccc2ncc(Br)cc2c1
InChIInChI=1S/C18H10BrClFN3/c19-12-6-11-5-10(1-4-17(11)22-8-12)15-9-23-24-18(15)14-7-13(20)2-3-16(14)21/h1-9H,(H,23,24)
InChIKeyVKDYASVRFWJPHK-UHFFFAOYSA-N
XLogP5.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.65
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinoline?
The IUPAC name of 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinoline (CID 146662199) is 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinoline.
What is the SMILES notation for 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinoline?
The canonical SMILES for 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinoline is Fc1ccc(Cl)cc1-c1[nH]ncc1-c1ccc2ncc(Br)cc2c1.
What is the InChIKey of 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinoline?
The InChIKey is VKDYASVRFWJPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrClFN3/c19-12-6-11-5-10(1-4-17(11)22-8-12)15-9-23-24-18(15)14-7-13(20)2-3-16(14)21/h1-9H,(H,23,24).
What are the key properties of 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinoline?
3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinoline has a molecular weight of 402.65 g/mol, XLogP of 5.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinoline is sourced from PubChem (CID 146662199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).