2-[[4-(4-pyrimidin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline

C23H17N5O — CID 11567059

IUPAC2-[[4-(4-pyrimidin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline
SMILESc1ccc2nc(COc3ccc(-c4[nH]ncc4-c4ccncn4)cc3)ccc2c1
InChIInChI=1S/C23H17N5O/c1-2-4-21-16(3-1)5-8-18(27-21)14-29-19-9-6-17(7-10-19)23-20(13-26-28-23)22-11-12-24-15-25-22/h1-13,15H,14H2,(H,26,28)
InChIKeyJCGPLVNDGNTXEC-UHFFFAOYSA-N
MW379.42 g/mol
LogP4.66
Rot. Bonds5

About 2-[[4-(4-pyrimidin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline

2-[[4-(4-pyrimidin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline (PubChem CID 11567059) has the molecular formula C23H17N5O and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[[4-(4-pyrimidin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-(4-pyrimidin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline
PubChem CID11567059
Molecular FormulaC23H17N5O
Molecular Weight379.42 g/mol
Exact Mass379.14
IUPAC Name2-[[4-(4-pyrimidin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline
SMILESc1ccc2nc(COc3ccc(-c4[nH]ncc4-c4ccncn4)cc3)ccc2c1
InChIInChI=1S/C23H17N5O/c1-2-4-21-16(3-1)5-8-18(27-21)14-29-19-9-6-17(7-10-19)23-20(13-26-28-23)22-11-12-24-15-25-22/h1-13,15H,14H2,(H,26,28)
InChIKeyJCGPLVNDGNTXEC-UHFFFAOYSA-N
XLogP4.66
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-pyrimidin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline?
The IUPAC name of 2-[[4-(4-pyrimidin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline (CID 11567059) is 2-[[4-(4-pyrimidin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[4-(4-pyrimidin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[4-(4-pyrimidin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline is c1ccc2nc(COc3ccc(-c4[nH]ncc4-c4ccncn4)cc3)ccc2c1.
What is the InChIKey of 2-[[4-(4-pyrimidin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline?
The InChIKey is JCGPLVNDGNTXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O/c1-2-4-21-16(3-1)5-8-18(27-21)14-29-19-9-6-17(7-10-19)23-20(13-26-28-23)22-11-12-24-15-25-22/h1-13,15H,14H2,(H,26,28).
What are the key properties of 2-[[4-(4-pyrimidin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline?
2-[[4-(4-pyrimidin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline has a molecular weight of 379.42 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-pyrimidin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline is sourced from PubChem (CID 11567059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).