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

C15H12F3N3O2S — CID 165135491

IUPAC4-(2-methylpyrazol-3-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
SMILESCn1nccc1-c1cc2c3c([nH]c(=O)c2s1)C(C(F)(F)F)COC3
InChIInChI=1S/C15H12F3N3O2S/c1-21-10(2-3-19-21)11-4-7-8-5-23-6-9(15(16,17)18)12(8)20-14(22)13(7)24-11/h2-4,9H,5-6H2,1H3,(H,20,22)
InChIKeySJVZKDTYCUBNIF-UHFFFAOYSA-N
MW355.34 g/mol
LogP3.17
Rot. Bonds1

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

4-(2-methylpyrazol-3-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one (PubChem CID 165135491) has the molecular formula C15H12F3N3O2S and a molecular weight of 355.34 g/mol. Its IUPAC name is 4-(2-methylpyrazol-3-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one.

Molecular Properties

Compound Name4-(2-methylpyrazol-3-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
PubChem CID165135491
Molecular FormulaC15H12F3N3O2S
Molecular Weight355.34 g/mol
Exact Mass355.06
IUPAC Name4-(2-methylpyrazol-3-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
SMILESCn1nccc1-c1cc2c3c([nH]c(=O)c2s1)C(C(F)(F)F)COC3
InChIInChI=1S/C15H12F3N3O2S/c1-21-10(2-3-19-21)11-4-7-8-5-23-6-9(15(16,17)18)12(8)20-14(22)13(7)24-11/h2-4,9H,5-6H2,1H3,(H,20,22)
InChIKeySJVZKDTYCUBNIF-UHFFFAOYSA-N
XLogP3.17
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpyrazol-3-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
The IUPAC name of 4-(2-methylpyrazol-3-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one (CID 165135491) is 4-(2-methylpyrazol-3-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one.
What is the SMILES notation for 4-(2-methylpyrazol-3-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
The canonical SMILES for 4-(2-methylpyrazol-3-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one is Cn1nccc1-c1cc2c3c([nH]c(=O)c2s1)C(C(F)(F)F)COC3.
What is the InChIKey of 4-(2-methylpyrazol-3-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
The InChIKey is SJVZKDTYCUBNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O2S/c1-21-10(2-3-19-21)11-4-7-8-5-23-6-9(15(16,17)18)12(8)20-14(22)13(7)24-11/h2-4,9H,5-6H2,1H3,(H,20,22).
What are the key properties of 4-(2-methylpyrazol-3-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
4-(2-methylpyrazol-3-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one has a molecular weight of 355.34 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpyrazol-3-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one is sourced from PubChem (CID 165135491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).