4-[1-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C11H6F2N6S — CID 19571312

IUPAC4-[1-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESFC(F)n1ccc(-c2nc3c4ccsc4ncn3n2)n1
InChIInChI=1S/C11H6F2N6S/c12-11(13)18-3-1-7(16-18)8-15-9-6-2-4-20-10(6)14-5-19(9)17-8/h1-5,11H
InChIKeyVQRBTOJPCOJUCT-UHFFFAOYSA-N
MW292.27 g/mol
LogP2.60
Rot. Bonds2

About 4-[1-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-[1-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 19571312) has the molecular formula C11H6F2N6S and a molecular weight of 292.27 g/mol. Its IUPAC name is 4-[1-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-[1-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID19571312
Molecular FormulaC11H6F2N6S
Molecular Weight292.27 g/mol
Exact Mass292.03
IUPAC Name4-[1-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESFC(F)n1ccc(-c2nc3c4ccsc4ncn3n2)n1
InChIInChI=1S/C11H6F2N6S/c12-11(13)18-3-1-7(16-18)8-15-9-6-2-4-20-10(6)14-5-19(9)17-8/h1-5,11H
InChIKeyVQRBTOJPCOJUCT-UHFFFAOYSA-N
XLogP2.60
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-[1-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 19571312) is 4-[1-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-[1-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-[1-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is FC(F)n1ccc(-c2nc3c4ccsc4ncn3n2)n1.
What is the InChIKey of 4-[1-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is VQRBTOJPCOJUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N6S/c12-11(13)18-3-1-7(16-18)8-15-9-6-2-4-20-10(6)14-5-19(9)17-8/h1-5,11H.
What are the key properties of 4-[1-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-[1-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 292.27 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 19571312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).