10-hydroxy-4-(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

C14H10F3N3O3S — CID 165135522

IUPAC10-hydroxy-4-(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
SMILESO=c1[nH]c2c(c3cc(-c4cn[nH]c4)sc13)COCC2(O)C(F)(F)F
InChIInChI=1S/C14H10F3N3O3S/c15-14(16,17)13(22)5-23-4-8-7-1-9(6-2-18-19-3-6)24-10(7)12(21)20-11(8)13/h1-3,22H,4-5H2,(H,18,19)(H,20,21)
InChIKeyQMPNCOLZYNENBP-UHFFFAOYSA-N
MW357.31 g/mol
LogP2.26
Rot. Bonds1

About 10-hydroxy-4-(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

10-hydroxy-4-(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 165135522) has the molecular formula C14H10F3N3O3S and a molecular weight of 357.31 g/mol. Its IUPAC name is 10-hydroxy-4-(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 Name10-hydroxy-4-(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 CID165135522
Molecular FormulaC14H10F3N3O3S
Molecular Weight357.31 g/mol
Exact Mass357.04
IUPAC Name10-hydroxy-4-(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
SMILESO=c1[nH]c2c(c3cc(-c4cn[nH]c4)sc13)COCC2(O)C(F)(F)F
InChIInChI=1S/C14H10F3N3O3S/c15-14(16,17)13(22)5-23-4-8-7-1-9(6-2-18-19-3-6)24-10(7)12(21)20-11(8)13/h1-3,22H,4-5H2,(H,18,19)(H,20,21)
InChIKeyQMPNCOLZYNENBP-UHFFFAOYSA-N
XLogP2.26
TPSA91.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-8,8-difluoro-6-(hydroxymethyl)-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one
CID 165135417
13-(difluoromethyl)-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 165135423
(10S)-10-(difluoromethyl)-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 165135441
8,8-difluoro-6-(hydroxymethyl)-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one
CID 165135446
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
(6S)-8,8-difluoro-6-hydroxy-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one
CID 165135453
8,8-difluoro-6-hydroxy-2-(1H-pyrazol-4-yl)-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one
CID 165135454
(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
(6R)-8,8-difluoro-6-(hydroxymethyl)-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one
CID 165135470
(10S)-10-[(1R)-1-fluoroethyl]-10-prop-2-enoxy-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 165135475
(6S)-6-(difluoromethyl)-6-hydroxy-2-(1H-pyrazol-4-yl)-5,7,8,9-tetrahydrothieno[2,3-c]quinolin-4-one
CID 165135479
(10S)-10-tert-butyl-4-(5-fluoro-1H-pyrazol-4-yl)-10-hydroxy-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135480

Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-4-(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 10-hydroxy-4-(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 165135522) is 10-hydroxy-4-(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 10-hydroxy-4-(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 10-hydroxy-4-(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 O=c1[nH]c2c(c3cc(-c4cn[nH]c4)sc13)COCC2(O)C(F)(F)F.
What is the InChIKey of 10-hydroxy-4-(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 QMPNCOLZYNENBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O3S/c15-14(16,17)13(22)5-23-4-8-7-1-9(6-2-18-19-3-6)24-10(7)12(21)20-11(8)13/h1-3,22H,4-5H2,(H,18,19)(H,20,21).
What are the key properties of 10-hydroxy-4-(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?
10-hydroxy-4-(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 357.31 g/mol, XLogP of 2.26, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-4-(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 165135522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).