5-chloro-3-[(3-methylpyrazol-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinoline

C21H15ClF3N3 — CID 69089647

IUPAC5-chloro-3-[(3-methylpyrazol-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinoline
SMILESCc1ccn(Cc2cc3c(Cl)cccc3nc2-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C21H15ClF3N3/c1-13-9-10-28(27-13)12-14-11-16-18(22)7-4-8-19(16)26-20(14)15-5-2-3-6-17(15)21(23,24)25/h2-11H,12H2,1H3
InChIKeyZRGRZYVUMSTCLL-UHFFFAOYSA-N
MW401.82 g/mol
LogP6.13
Rot. Bonds3

About 5-chloro-3-[(3-methylpyrazol-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinoline

5-chloro-3-[(3-methylpyrazol-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinoline (PubChem CID 69089647) has the molecular formula C21H15ClF3N3 and a molecular weight of 401.82 g/mol. Its IUPAC name is 5-chloro-3-[(3-methylpyrazol-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinoline.

Molecular Properties

Compound Name5-chloro-3-[(3-methylpyrazol-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinoline
PubChem CID69089647
Molecular FormulaC21H15ClF3N3
Molecular Weight401.82 g/mol
Exact Mass401.09
IUPAC Name5-chloro-3-[(3-methylpyrazol-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinoline
SMILESCc1ccn(Cc2cc3c(Cl)cccc3nc2-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C21H15ClF3N3/c1-13-9-10-28(27-13)12-14-11-16-18(22)7-4-8-19(16)26-20(14)15-5-2-3-6-17(15)21(23,24)25/h2-11H,12H2,1H3
InChIKeyZRGRZYVUMSTCLL-UHFFFAOYSA-N
XLogP6.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.82
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(3-methylpyrazol-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinoline?
The IUPAC name of 5-chloro-3-[(3-methylpyrazol-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinoline (CID 69089647) is 5-chloro-3-[(3-methylpyrazol-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinoline.
What is the SMILES notation for 5-chloro-3-[(3-methylpyrazol-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinoline?
The canonical SMILES for 5-chloro-3-[(3-methylpyrazol-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinoline is Cc1ccn(Cc2cc3c(Cl)cccc3nc2-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of 5-chloro-3-[(3-methylpyrazol-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinoline?
The InChIKey is ZRGRZYVUMSTCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3/c1-13-9-10-28(27-13)12-14-11-16-18(22)7-4-8-19(16)26-20(14)15-5-2-3-6-17(15)21(23,24)25/h2-11H,12H2,1H3.
What are the key properties of 5-chloro-3-[(3-methylpyrazol-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinoline?
5-chloro-3-[(3-methylpyrazol-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinoline has a molecular weight of 401.82 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(3-methylpyrazol-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinoline is sourced from PubChem (CID 69089647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).