4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C21H16N6O2S — CID 4862461

IUPAC4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESc1cc2c(cc1-c1cc(-c3nc4c5c6c(sc5ncn4n3)CCCC6)[nH]n1)OCO2
InChIInChI=1S/C21H16N6O2S/c1-2-4-17-12(3-1)18-20-23-19(26-27(20)9-22-21(18)30-17)14-8-13(24-25-14)11-5-6-15-16(7-11)29-10-28-15/h5-9H,1-4,10H2,(H,24,25)
InChIKeyAACFTQMXOUFFMY-UHFFFAOYSA-N
MW416.47 g/mol
LogP4.00
Rot. Bonds2

About 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 4862461) has the molecular formula C21H16N6O2S and a molecular weight of 416.47 g/mol. Its IUPAC name is 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID4862461
Molecular FormulaC21H16N6O2S
Molecular Weight416.47 g/mol
Exact Mass416.11
IUPAC Name4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESc1cc2c(cc1-c1cc(-c3nc4c5c6c(sc5ncn4n3)CCCC6)[nH]n1)OCO2
InChIInChI=1S/C21H16N6O2S/c1-2-4-17-12(3-1)18-20-23-19(26-27(20)9-22-21(18)30-17)14-8-13(24-25-14)11-5-6-15-16(7-11)29-10-28-15/h5-9H,1-4,10H2,(H,24,25)
InChIKeyAACFTQMXOUFFMY-UHFFFAOYSA-N
XLogP4.00
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 4862461) is 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is c1cc2c(cc1-c1cc(-c3nc4c5c6c(sc5ncn4n3)CCCC6)[nH]n1)OCO2.
What is the InChIKey of 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is AACFTQMXOUFFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O2S/c1-2-4-17-12(3-1)18-20-23-19(26-27(20)9-22-21(18)30-17)14-8-13(24-25-14)11-5-6-15-16(7-11)29-10-28-15/h5-9H,1-4,10H2,(H,24,25).
What are the key properties of 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 416.47 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 4862461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).