4-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]quinoline

C20H15ClFN3 — CID 137458588

IUPAC4-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]quinoline
SMILESCc1nn(C)c(-c2ccnc3ccccc23)c1-c1ccc(F)cc1Cl
InChIInChI=1S/C20H15ClFN3/c1-12-19(16-8-7-13(22)11-17(16)21)20(25(2)24-12)15-9-10-23-18-6-4-3-5-14(15)18/h3-11H,1-2H3
InChIKeyZIBMZFGCKHYUDD-UHFFFAOYSA-N
MW351.81 g/mol
LogP5.40
Rot. Bonds2

About 4-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]quinoline

4-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]quinoline (PubChem CID 137458588) has the molecular formula C20H15ClFN3 and a molecular weight of 351.81 g/mol. Its IUPAC name is 4-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]quinoline.

Molecular Properties

Compound Name4-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]quinoline
PubChem CID137458588
Molecular FormulaC20H15ClFN3
Molecular Weight351.81 g/mol
Exact Mass351.09
IUPAC Name4-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]quinoline
SMILESCc1nn(C)c(-c2ccnc3ccccc23)c1-c1ccc(F)cc1Cl
InChIInChI=1S/C20H15ClFN3/c1-12-19(16-8-7-13(22)11-17(16)21)20(25(2)24-12)15-9-10-23-18-6-4-3-5-14(15)18/h3-11H,1-2H3
InChIKeyZIBMZFGCKHYUDD-UHFFFAOYSA-N
XLogP5.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.81
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]quinoline?
The IUPAC name of 4-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]quinoline (CID 137458588) is 4-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]quinoline.
What is the SMILES notation for 4-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]quinoline?
The canonical SMILES for 4-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]quinoline is Cc1nn(C)c(-c2ccnc3ccccc23)c1-c1ccc(F)cc1Cl.
What is the InChIKey of 4-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]quinoline?
The InChIKey is ZIBMZFGCKHYUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3/c1-12-19(16-8-7-13(22)11-17(16)21)20(25(2)24-12)15-9-10-23-18-6-4-3-5-14(15)18/h3-11H,1-2H3.
What are the key properties of 4-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]quinoline?
4-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]quinoline has a molecular weight of 351.81 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]quinoline is sourced from PubChem (CID 137458588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).