2-[[4-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline

C26H22N4O — CID 11682906

IUPAC2-[[4-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
SMILESCCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIInChI=1S/C26H22N4O/c1-2-30-17-24(19-13-15-27-16-14-19)26(29-30)21-8-11-23(12-9-21)31-18-22-10-7-20-5-3-4-6-25(20)28-22/h3-17H,2,18H2,1H3
InChIKeyMSCSERRKBGIMGH-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.76
Rot. Bonds6

About 2-[[4-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline

2-[[4-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (PubChem CID 11682906) has the molecular formula C26H22N4O and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[[4-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
PubChem CID11682906
Molecular FormulaC26H22N4O
Molecular Weight406.49 g/mol
Exact Mass406.18
IUPAC Name2-[[4-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
SMILESCCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIInChI=1S/C26H22N4O/c1-2-30-17-24(19-13-15-27-16-14-19)26(29-30)21-8-11-23(12-9-21)31-18-22-10-7-20-5-3-4-6-25(20)28-22/h3-17H,2,18H2,1H3
InChIKeyMSCSERRKBGIMGH-UHFFFAOYSA-N
XLogP5.76
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The IUPAC name of 2-[[4-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (CID 11682906) is 2-[[4-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[4-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[4-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is CCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1.
What is the InChIKey of 2-[[4-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The InChIKey is MSCSERRKBGIMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O/c1-2-30-17-24(19-13-15-27-16-14-19)26(29-30)21-8-11-23(12-9-21)31-18-22-10-7-20-5-3-4-6-25(20)28-22/h3-17H,2,18H2,1H3.
What are the key properties of 2-[[4-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
2-[[4-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline has a molecular weight of 406.49 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is sourced from PubChem (CID 11682906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).