3-[[2-(2-ethylpyrazol-3-yl)phenyl]methyl]-7,8-difluoro-2-methylquinoline

C22H19F2N3 — CID 155684602

IUPAC3-[[2-(2-ethylpyrazol-3-yl)phenyl]methyl]-7,8-difluoro-2-methylquinoline
SMILESCCn1nccc1-c1ccccc1Cc1cc2ccc(F)c(F)c2nc1C
InChIInChI=1S/C22H19F2N3/c1-3-27-20(10-11-25-27)18-7-5-4-6-15(18)12-17-13-16-8-9-19(23)21(24)22(16)26-14(17)2/h4-11,13H,3,12H2,1-2H3
InChIKeyYTYBYQHJLFRDHW-UHFFFAOYSA-N
MW363.41 g/mol
LogP5.30
Rot. Bonds4

About 3-[[2-(2-ethylpyrazol-3-yl)phenyl]methyl]-7,8-difluoro-2-methylquinoline

3-[[2-(2-ethylpyrazol-3-yl)phenyl]methyl]-7,8-difluoro-2-methylquinoline (PubChem CID 155684602) has the molecular formula C22H19F2N3 and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-[[2-(2-ethylpyrazol-3-yl)phenyl]methyl]-7,8-difluoro-2-methylquinoline.

Molecular Properties

Compound Name3-[[2-(2-ethylpyrazol-3-yl)phenyl]methyl]-7,8-difluoro-2-methylquinoline
PubChem CID155684602
Molecular FormulaC22H19F2N3
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name3-[[2-(2-ethylpyrazol-3-yl)phenyl]methyl]-7,8-difluoro-2-methylquinoline
SMILESCCn1nccc1-c1ccccc1Cc1cc2ccc(F)c(F)c2nc1C
InChIInChI=1S/C22H19F2N3/c1-3-27-20(10-11-25-27)18-7-5-4-6-15(18)12-17-13-16-8-9-19(23)21(24)22(16)26-14(17)2/h4-11,13H,3,12H2,1-2H3
InChIKeyYTYBYQHJLFRDHW-UHFFFAOYSA-N
XLogP5.30
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.41
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-ethylpyrazol-3-yl)phenyl]methyl]-7,8-difluoro-2-methylquinoline?
The IUPAC name of 3-[[2-(2-ethylpyrazol-3-yl)phenyl]methyl]-7,8-difluoro-2-methylquinoline (CID 155684602) is 3-[[2-(2-ethylpyrazol-3-yl)phenyl]methyl]-7,8-difluoro-2-methylquinoline.
What is the SMILES notation for 3-[[2-(2-ethylpyrazol-3-yl)phenyl]methyl]-7,8-difluoro-2-methylquinoline?
The canonical SMILES for 3-[[2-(2-ethylpyrazol-3-yl)phenyl]methyl]-7,8-difluoro-2-methylquinoline is CCn1nccc1-c1ccccc1Cc1cc2ccc(F)c(F)c2nc1C.
What is the InChIKey of 3-[[2-(2-ethylpyrazol-3-yl)phenyl]methyl]-7,8-difluoro-2-methylquinoline?
The InChIKey is YTYBYQHJLFRDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3/c1-3-27-20(10-11-25-27)18-7-5-4-6-15(18)12-17-13-16-8-9-19(23)21(24)22(16)26-14(17)2/h4-11,13H,3,12H2,1-2H3.
What are the key properties of 3-[[2-(2-ethylpyrazol-3-yl)phenyl]methyl]-7,8-difluoro-2-methylquinoline?
3-[[2-(2-ethylpyrazol-3-yl)phenyl]methyl]-7,8-difluoro-2-methylquinoline has a molecular weight of 363.41 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-ethylpyrazol-3-yl)phenyl]methyl]-7,8-difluoro-2-methylquinoline is sourced from PubChem (CID 155684602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).