5-[3-(3-pyrazol-1-ylphenoxy)phenyl]-7-oxa-9-thia-4,5-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene

C22H14N4O2S — CID 140730103

IUPAC5-[3-(3-pyrazol-1-ylphenoxy)phenyl]-7-oxa-9-thia-4,5-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene
SMILESc1cc(Oc2cccc(-n3ncc4c5ccsc5oc43)c2)cc(-n2cccn2)c1
InChIInChI=1S/C22H14N4O2S/c1-4-15(25-10-3-9-23-25)12-17(6-1)27-18-7-2-5-16(13-18)26-21-20(14-24-26)19-8-11-29-22(19)28-21/h1-14H
InChIKeyXXQRBNHOZSMKOR-UHFFFAOYSA-N
MW398.45 g/mol
LogP5.81
Rot. Bonds4

About 5-[3-(3-pyrazol-1-ylphenoxy)phenyl]-7-oxa-9-thia-4,5-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene

5-[3-(3-pyrazol-1-ylphenoxy)phenyl]-7-oxa-9-thia-4,5-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene (PubChem CID 140730103) has the molecular formula C22H14N4O2S and a molecular weight of 398.45 g/mol. Its IUPAC name is 5-[3-(3-pyrazol-1-ylphenoxy)phenyl]-7-oxa-9-thia-4,5-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene.

Molecular Properties

Compound Name5-[3-(3-pyrazol-1-ylphenoxy)phenyl]-7-oxa-9-thia-4,5-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene
PubChem CID140730103
Molecular FormulaC22H14N4O2S
Molecular Weight398.45 g/mol
Exact Mass398.08
IUPAC Name5-[3-(3-pyrazol-1-ylphenoxy)phenyl]-7-oxa-9-thia-4,5-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene
SMILESc1cc(Oc2cccc(-n3ncc4c5ccsc5oc43)c2)cc(-n2cccn2)c1
InChIInChI=1S/C22H14N4O2S/c1-4-15(25-10-3-9-23-25)12-17(6-1)27-18-7-2-5-16(13-18)26-21-20(14-24-26)19-8-11-29-22(19)28-21/h1-14H
InChIKeyXXQRBNHOZSMKOR-UHFFFAOYSA-N
XLogP5.81
TPSA58.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.45
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[3-(3-pyrazol-1-ylphenoxy)phenyl]-7-oxa-9-thia-4,5-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-pyrazol-1-ylphenoxy)phenyl]-7-oxa-9-thia-4,5-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene?
The IUPAC name of 5-[3-(3-pyrazol-1-ylphenoxy)phenyl]-7-oxa-9-thia-4,5-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene (CID 140730103) is 5-[3-(3-pyrazol-1-ylphenoxy)phenyl]-7-oxa-9-thia-4,5-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene.
What is the SMILES notation for 5-[3-(3-pyrazol-1-ylphenoxy)phenyl]-7-oxa-9-thia-4,5-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene?
The canonical SMILES for 5-[3-(3-pyrazol-1-ylphenoxy)phenyl]-7-oxa-9-thia-4,5-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene is c1cc(Oc2cccc(-n3ncc4c5ccsc5oc43)c2)cc(-n2cccn2)c1.
What is the InChIKey of 5-[3-(3-pyrazol-1-ylphenoxy)phenyl]-7-oxa-9-thia-4,5-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene?
The InChIKey is XXQRBNHOZSMKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O2S/c1-4-15(25-10-3-9-23-25)12-17(6-1)27-18-7-2-5-16(13-18)26-21-20(14-24-26)19-8-11-29-22(19)28-21/h1-14H.
What are the key properties of 5-[3-(3-pyrazol-1-ylphenoxy)phenyl]-7-oxa-9-thia-4,5-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene?
5-[3-(3-pyrazol-1-ylphenoxy)phenyl]-7-oxa-9-thia-4,5-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene has a molecular weight of 398.45 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-pyrazol-1-ylphenoxy)phenyl]-7-oxa-9-thia-4,5-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene is sourced from PubChem (CID 140730103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).