5-(1H-pyrazol-4-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C12H10N4OS2 — CID 126840943

IUPAC5-(1H-pyrazol-4-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESO=c1[nH]c(-c2cn[nH]c2)nc2sc3c(c12)CCCS3
InChIInChI=1S/C12H10N4OS2/c17-10-8-7-2-1-3-18-12(7)19-11(8)16-9(15-10)6-4-13-14-5-6/h4-5H,1-3H2,(H,13,14)(H,15,16,17)
InChIKeyCRDZLEZEOOYANT-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.41
Rot. Bonds1

About 5-(1H-pyrazol-4-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

5-(1H-pyrazol-4-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 126840943) has the molecular formula C12H10N4OS2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 5-(1H-pyrazol-4-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-(1H-pyrazol-4-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID126840943
Molecular FormulaC12H10N4OS2
Molecular Weight290.37 g/mol
Exact Mass290.03
IUPAC Name5-(1H-pyrazol-4-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESO=c1[nH]c(-c2cn[nH]c2)nc2sc3c(c12)CCCS3
InChIInChI=1S/C12H10N4OS2/c17-10-8-7-2-1-3-18-12(7)19-11(8)16-9(15-10)6-4-13-14-5-6/h4-5H,1-3H2,(H,13,14)(H,15,16,17)
InChIKeyCRDZLEZEOOYANT-UHFFFAOYSA-N
XLogP2.41
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(1H-pyrazol-4-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-pyrazol-4-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-(1H-pyrazol-4-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 126840943) is 5-(1H-pyrazol-4-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-(1H-pyrazol-4-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-(1H-pyrazol-4-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is O=c1[nH]c(-c2cn[nH]c2)nc2sc3c(c12)CCCS3.
What is the InChIKey of 5-(1H-pyrazol-4-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is CRDZLEZEOOYANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS2/c17-10-8-7-2-1-3-18-12(7)19-11(8)16-9(15-10)6-4-13-14-5-6/h4-5H,1-3H2,(H,13,14)(H,15,16,17).
What are the key properties of 5-(1H-pyrazol-4-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
5-(1H-pyrazol-4-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 290.37 g/mol, XLogP of 2.41, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-pyrazol-4-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 126840943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).