4-methyl-5-[4-[2-[4-[2-(1H-pyrazol-4-yl)ethoxy]phenyl]ethynyl]phenyl]pentan-2-one

C25H26N2O2 — CID 160999279

IUPAC4-methyl-5-[4-[2-[4-[2-(1H-pyrazol-4-yl)ethoxy]phenyl]ethynyl]phenyl]pentan-2-one
SMILESCC(=O)CC(C)Cc1ccc(C#Cc2ccc(OCCc3cn[nH]c3)cc2)cc1
InChIInChI=1S/C25H26N2O2/c1-19(15-20(2)28)16-23-7-5-21(6-8-23)3-4-22-9-11-25(12-10-22)29-14-13-24-17-26-27-18-24/h5-12,17-19H,13-16H2,1-2H3,(H,26,27)
InChIKeyTVQOIUCBTDFDCN-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.59
Rot. Bonds8

About 4-methyl-5-[4-[2-[4-[2-(1H-pyrazol-4-yl)ethoxy]phenyl]ethynyl]phenyl]pentan-2-one

4-methyl-5-[4-[2-[4-[2-(1H-pyrazol-4-yl)ethoxy]phenyl]ethynyl]phenyl]pentan-2-one (PubChem CID 160999279) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 4-methyl-5-[4-[2-[4-[2-(1H-pyrazol-4-yl)ethoxy]phenyl]ethynyl]phenyl]pentan-2-one.

Molecular Properties

Compound Name4-methyl-5-[4-[2-[4-[2-(1H-pyrazol-4-yl)ethoxy]phenyl]ethynyl]phenyl]pentan-2-one
PubChem CID160999279
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name4-methyl-5-[4-[2-[4-[2-(1H-pyrazol-4-yl)ethoxy]phenyl]ethynyl]phenyl]pentan-2-one
SMILESCC(=O)CC(C)Cc1ccc(C#Cc2ccc(OCCc3cn[nH]c3)cc2)cc1
InChIInChI=1S/C25H26N2O2/c1-19(15-20(2)28)16-23-7-5-21(6-8-23)3-4-22-9-11-25(12-10-22)29-14-13-24-17-26-27-18-24/h5-12,17-19H,13-16H2,1-2H3,(H,26,27)
InChIKeyTVQOIUCBTDFDCN-UHFFFAOYSA-N
XLogP4.59
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-[2-[4-[2-(1H-pyrazol-4-yl)ethoxy]phenyl]ethynyl]phenyl]pentan-2-one?
The IUPAC name of 4-methyl-5-[4-[2-[4-[2-(1H-pyrazol-4-yl)ethoxy]phenyl]ethynyl]phenyl]pentan-2-one (CID 160999279) is 4-methyl-5-[4-[2-[4-[2-(1H-pyrazol-4-yl)ethoxy]phenyl]ethynyl]phenyl]pentan-2-one.
What is the SMILES notation for 4-methyl-5-[4-[2-[4-[2-(1H-pyrazol-4-yl)ethoxy]phenyl]ethynyl]phenyl]pentan-2-one?
The canonical SMILES for 4-methyl-5-[4-[2-[4-[2-(1H-pyrazol-4-yl)ethoxy]phenyl]ethynyl]phenyl]pentan-2-one is CC(=O)CC(C)Cc1ccc(C#Cc2ccc(OCCc3cn[nH]c3)cc2)cc1.
What is the InChIKey of 4-methyl-5-[4-[2-[4-[2-(1H-pyrazol-4-yl)ethoxy]phenyl]ethynyl]phenyl]pentan-2-one?
The InChIKey is TVQOIUCBTDFDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-19(15-20(2)28)16-23-7-5-21(6-8-23)3-4-22-9-11-25(12-10-22)29-14-13-24-17-26-27-18-24/h5-12,17-19H,13-16H2,1-2H3,(H,26,27).
What are the key properties of 4-methyl-5-[4-[2-[4-[2-(1H-pyrazol-4-yl)ethoxy]phenyl]ethynyl]phenyl]pentan-2-one?
4-methyl-5-[4-[2-[4-[2-(1H-pyrazol-4-yl)ethoxy]phenyl]ethynyl]phenyl]pentan-2-one has a molecular weight of 386.50 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[4-[2-[4-[2-(1H-pyrazol-4-yl)ethoxy]phenyl]ethynyl]phenyl]pentan-2-one is sourced from PubChem (CID 160999279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).