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

C15H13F2N3O3S — CID 165135450

IUPAC10-(1,1-difluoroethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
SMILESCC(F)(F)C1(O)COCc2c1[nH]c(=O)c1sc(-c3cn[nH]c3)cc21
InChIInChI=1S/C15H13F2N3O3S/c1-14(16,17)15(22)6-23-5-9-8-2-10(7-3-18-19-4-7)24-11(8)13(21)20-12(9)15/h2-4,22H,5-6H2,1H3,(H,18,19)(H,20,21)
InChIKeyLWMOVHFRRBLBNA-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.35
Rot. Bonds2

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

10-(1,1-difluoroethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one (PubChem CID 165135450) has the molecular formula C15H13F2N3O3S and a molecular weight of 353.35 g/mol. Its IUPAC name is 10-(1,1-difluoroethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one.

Molecular Properties

Compound Name10-(1,1-difluoroethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
PubChem CID165135450
Molecular FormulaC15H13F2N3O3S
Molecular Weight353.35 g/mol
Exact Mass353.06
IUPAC Name10-(1,1-difluoroethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
SMILESCC(F)(F)C1(O)COCc2c1[nH]c(=O)c1sc(-c3cn[nH]c3)cc21
InChIInChI=1S/C15H13F2N3O3S/c1-14(16,17)15(22)6-23-5-9-8-2-10(7-3-18-19-4-7)24-11(8)13(21)20-12(9)15/h2-4,22H,5-6H2,1H3,(H,18,19)(H,20,21)
InChIKeyLWMOVHFRRBLBNA-UHFFFAOYSA-N
XLogP2.35
TPSA91.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-(1,1-difluoroethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
The IUPAC name of 10-(1,1-difluoroethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one (CID 165135450) is 10-(1,1-difluoroethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-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 10-(1,1-difluoroethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
The canonical SMILES for 10-(1,1-difluoroethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one is CC(F)(F)C1(O)COCc2c1[nH]c(=O)c1sc(-c3cn[nH]c3)cc21.
What is the InChIKey of 10-(1,1-difluoroethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
The InChIKey is LWMOVHFRRBLBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O3S/c1-14(16,17)15(22)6-23-5-9-8-2-10(7-3-18-19-4-7)24-11(8)13(21)20-12(9)15/h2-4,22H,5-6H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 10-(1,1-difluoroethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
10-(1,1-difluoroethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-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 353.35 g/mol, XLogP of 2.35, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1,1-difluoroethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-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 165135450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).