3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]isoquinoline

C25H20N4O — CID 53322495

IUPAC3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]isoquinoline
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCc3cc4ccccc4cn3)cc2)n1
InChIInChI=1S/C25H20N4O/c1-29-16-24(18-10-12-26-13-11-18)25(28-29)19-6-8-23(9-7-19)30-17-22-14-20-4-2-3-5-21(20)15-27-22/h2-16H,17H2,1H3
InChIKeyXSGPLYCLJZZSPV-UHFFFAOYSA-N
MW392.46 g/mol
LogP5.28
Rot. Bonds5

About 3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]isoquinoline

3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]isoquinoline (PubChem CID 53322495) has the molecular formula C25H20N4O and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]isoquinoline.

Molecular Properties

Compound Name3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]isoquinoline
PubChem CID53322495
Molecular FormulaC25H20N4O
Molecular Weight392.46 g/mol
Exact Mass392.16
IUPAC Name3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]isoquinoline
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCc3cc4ccccc4cn3)cc2)n1
InChIInChI=1S/C25H20N4O/c1-29-16-24(18-10-12-26-13-11-18)25(28-29)19-6-8-23(9-7-19)30-17-22-14-20-4-2-3-5-21(20)15-27-22/h2-16H,17H2,1H3
InChIKeyXSGPLYCLJZZSPV-UHFFFAOYSA-N
XLogP5.28
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]isoquinoline?
The IUPAC name of 3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]isoquinoline (CID 53322495) is 3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]isoquinoline.
What is the SMILES notation for 3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]isoquinoline?
The canonical SMILES for 3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]isoquinoline is Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc4ccccc4cn3)cc2)n1.
What is the InChIKey of 3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]isoquinoline?
The InChIKey is XSGPLYCLJZZSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O/c1-29-16-24(18-10-12-26-13-11-18)25(28-29)19-6-8-23(9-7-19)30-17-22-14-20-4-2-3-5-21(20)15-27-22/h2-16H,17H2,1H3.
What are the key properties of 3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]isoquinoline?
3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]isoquinoline has a molecular weight of 392.46 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]isoquinoline is sourced from PubChem (CID 53322495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).