4-(1H-pyrazol-4-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraen-7-one

C14H8F3N3O2S — CID 165135510

IUPAC4-(1H-pyrazol-4-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraen-7-one
SMILESO=c1[nH]c2c(c3cc(-c4cn[nH]c4)sc13)COC=C2C(F)(F)F
InChIInChI=1S/C14H8F3N3O2S/c15-14(16,17)9-5-22-4-8-7-1-10(6-2-18-19-3-6)23-12(7)13(21)20-11(8)9/h1-3,5H,4H2,(H,18,19)(H,20,21)
InChIKeyZSUAETGUPWCITO-UHFFFAOYSA-N
MW339.30 g/mol
LogP3.41
Rot. Bonds1

About 4-(1H-pyrazol-4-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraen-7-one

4-(1H-pyrazol-4-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraen-7-one (PubChem CID 165135510) has the molecular formula C14H8F3N3O2S and a molecular weight of 339.30 g/mol. Its IUPAC name is 4-(1H-pyrazol-4-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraen-7-one.

Molecular Properties

Compound Name4-(1H-pyrazol-4-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraen-7-one
PubChem CID165135510
Molecular FormulaC14H8F3N3O2S
Molecular Weight339.30 g/mol
Exact Mass339.03
IUPAC Name4-(1H-pyrazol-4-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraen-7-one
SMILESO=c1[nH]c2c(c3cc(-c4cn[nH]c4)sc13)COC=C2C(F)(F)F
InChIInChI=1S/C14H8F3N3O2S/c15-14(16,17)9-5-22-4-8-7-1-10(6-2-18-19-3-6)23-12(7)13(21)20-11(8)9/h1-3,5H,4H2,(H,18,19)(H,20,21)
InChIKeyZSUAETGUPWCITO-UHFFFAOYSA-N
XLogP3.41
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrazol-4-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraen-7-one?
The IUPAC name of 4-(1H-pyrazol-4-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraen-7-one (CID 165135510) is 4-(1H-pyrazol-4-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraen-7-one.
What is the SMILES notation for 4-(1H-pyrazol-4-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraen-7-one?
The canonical SMILES for 4-(1H-pyrazol-4-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraen-7-one is O=c1[nH]c2c(c3cc(-c4cn[nH]c4)sc13)COC=C2C(F)(F)F.
What is the InChIKey of 4-(1H-pyrazol-4-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraen-7-one?
The InChIKey is ZSUAETGUPWCITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O2S/c15-14(16,17)9-5-22-4-8-7-1-10(6-2-18-19-3-6)23-12(7)13(21)20-11(8)9/h1-3,5H,4H2,(H,18,19)(H,20,21).
What are the key properties of 4-(1H-pyrazol-4-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraen-7-one?
4-(1H-pyrazol-4-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraen-7-one has a molecular weight of 339.30 g/mol, XLogP of 3.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrazol-4-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraen-7-one is sourced from PubChem (CID 165135510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).