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

C15H12F3N3O3S — CID 165135456

IUPAC(10S)-10-hydroxy-4-(5-methyl-1H-pyrazol-4-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
SMILESCc1[nH]ncc1-c1cc2c3c([nH]c(=O)c2s1)[C@@](O)(C(F)(F)F)COC3
InChIInChI=1S/C15H12F3N3O3S/c1-6-8(3-19-21-6)10-2-7-9-4-24-5-14(23,15(16,17)18)12(9)20-13(22)11(7)25-10/h2-3,23H,4-5H2,1H3,(H,19,21)(H,20,22)/t14-/m1/s1
InChIKeyDIUXQGCWCYHNID-CQSZACIVSA-N
MW371.34 g/mol
LogP2.57
Rot. Bonds1

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

(10S)-10-hydroxy-4-(5-methyl-1H-pyrazol-4-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 165135456) has the molecular formula C15H12F3N3O3S and a molecular weight of 371.34 g/mol. Its IUPAC name is (10S)-10-hydroxy-4-(5-methyl-1H-pyrazol-4-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 Name(10S)-10-hydroxy-4-(5-methyl-1H-pyrazol-4-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
PubChem CID165135456
Molecular FormulaC15H12F3N3O3S
Molecular Weight371.34 g/mol
Exact Mass371.06
IUPAC Name(10S)-10-hydroxy-4-(5-methyl-1H-pyrazol-4-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
SMILESCc1[nH]ncc1-c1cc2c3c([nH]c(=O)c2s1)[C@@](O)(C(F)(F)F)COC3
InChIInChI=1S/C15H12F3N3O3S/c1-6-8(3-19-21-6)10-2-7-9-4-24-5-14(23,15(16,17)18)12(9)20-13(22)11(7)25-10/h2-3,23H,4-5H2,1H3,(H,19,21)(H,20,22)/t14-/m1/s1
InChIKeyDIUXQGCWCYHNID-CQSZACIVSA-N
XLogP2.57
TPSA91.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (10S)-10-hydroxy-4-(5-methyl-1H-pyrazol-4-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (10S)-10-hydroxy-4-(5-methyl-1H-pyrazol-4-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 (10S)-10-hydroxy-4-(5-methyl-1H-pyrazol-4-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one (CID 165135456) is (10S)-10-hydroxy-4-(5-methyl-1H-pyrazol-4-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 (10S)-10-hydroxy-4-(5-methyl-1H-pyrazol-4-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 (10S)-10-hydroxy-4-(5-methyl-1H-pyrazol-4-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one is Cc1[nH]ncc1-c1cc2c3c([nH]c(=O)c2s1)[C@@](O)(C(F)(F)F)COC3.
What is the InChIKey of (10S)-10-hydroxy-4-(5-methyl-1H-pyrazol-4-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 DIUXQGCWCYHNID-CQSZACIVSA-N. The full InChI is InChI=1S/C15H12F3N3O3S/c1-6-8(3-19-21-6)10-2-7-9-4-24-5-14(23,15(16,17)18)12(9)20-13(22)11(7)25-10/h2-3,23H,4-5H2,1H3,(H,19,21)(H,20,22)/t14-/m1/s1.
What are the key properties of (10S)-10-hydroxy-4-(5-methyl-1H-pyrazol-4-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
(10S)-10-hydroxy-4-(5-methyl-1H-pyrazol-4-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 371.34 g/mol, XLogP of 2.57, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-hydroxy-4-(5-methyl-1H-pyrazol-4-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 165135456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).