3-[3-(3-pyrazol-1-ylphenoxy)phenyl]-11-oxa-7-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C22H14N4O2S — CID 140730905

IUPAC3-[3-(3-pyrazol-1-ylphenoxy)phenyl]-11-oxa-7-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESc1cc(Oc2cccc(-n3ncc4sc5ccoc5c43)c2)cc(-n2cccn2)c1
InChIInChI=1S/C22H14N4O2S/c1-4-15(25-10-3-9-23-25)12-17(6-1)28-18-7-2-5-16(13-18)26-21-20(14-24-26)29-19-8-11-27-22(19)21/h1-14H
InChIKeyHQZOFHDPAWUNGV-UHFFFAOYSA-N
MW398.45 g/mol
LogP5.81
Rot. Bonds4

About 3-[3-(3-pyrazol-1-ylphenoxy)phenyl]-11-oxa-7-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

3-[3-(3-pyrazol-1-ylphenoxy)phenyl]-11-oxa-7-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 140730905) has the molecular formula C22H14N4O2S and a molecular weight of 398.45 g/mol. Its IUPAC name is 3-[3-(3-pyrazol-1-ylphenoxy)phenyl]-11-oxa-7-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name3-[3-(3-pyrazol-1-ylphenoxy)phenyl]-11-oxa-7-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID140730905
Molecular FormulaC22H14N4O2S
Molecular Weight398.45 g/mol
Exact Mass398.08
IUPAC Name3-[3-(3-pyrazol-1-ylphenoxy)phenyl]-11-oxa-7-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESc1cc(Oc2cccc(-n3ncc4sc5ccoc5c43)c2)cc(-n2cccn2)c1
InChIInChI=1S/C22H14N4O2S/c1-4-15(25-10-3-9-23-25)12-17(6-1)28-18-7-2-5-16(13-18)26-21-20(14-24-26)29-19-8-11-27-22(19)21/h1-14H
InChIKeyHQZOFHDPAWUNGV-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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-pyrazol-1-ylphenoxy)phenyl]-11-oxa-7-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 3-[3-(3-pyrazol-1-ylphenoxy)phenyl]-11-oxa-7-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 140730905) is 3-[3-(3-pyrazol-1-ylphenoxy)phenyl]-11-oxa-7-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 3-[3-(3-pyrazol-1-ylphenoxy)phenyl]-11-oxa-7-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 3-[3-(3-pyrazol-1-ylphenoxy)phenyl]-11-oxa-7-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is c1cc(Oc2cccc(-n3ncc4sc5ccoc5c43)c2)cc(-n2cccn2)c1.
What is the InChIKey of 3-[3-(3-pyrazol-1-ylphenoxy)phenyl]-11-oxa-7-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is HQZOFHDPAWUNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O2S/c1-4-15(25-10-3-9-23-25)12-17(6-1)28-18-7-2-5-16(13-18)26-21-20(14-24-26)29-19-8-11-27-22(19)21/h1-14H.
What are the key properties of 3-[3-(3-pyrazol-1-ylphenoxy)phenyl]-11-oxa-7-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
3-[3-(3-pyrazol-1-ylphenoxy)phenyl]-11-oxa-7-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-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 3-[3-(3-pyrazol-1-ylphenoxy)phenyl]-11-oxa-7-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 140730905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).