7-(1-hydroxyethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one

C15H15N3O3S — CID 162755442

IUPAC7-(1-hydroxyethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one
SMILESCC(O)c1[nH]c(=O)c2sc(-c3cn[nH]c3)c3c2c1CCCO3
InChIInChI=1S/C15H15N3O3S/c1-7(19)11-9-3-2-4-21-12-10(9)14(15(20)18-11)22-13(12)8-5-16-17-6-8/h5-7,19H,2-4H2,1H3,(H,16,17)(H,18,20)
InChIKeyCIJOWLXVTZQXHZ-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.36
Rot. Bonds2

About 7-(1-hydroxyethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one

7-(1-hydroxyethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one (PubChem CID 162755442) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 7-(1-hydroxyethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one.

Molecular Properties

Compound Name7-(1-hydroxyethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one
PubChem CID162755442
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name7-(1-hydroxyethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one
SMILESCC(O)c1[nH]c(=O)c2sc(-c3cn[nH]c3)c3c2c1CCCO3
InChIInChI=1S/C15H15N3O3S/c1-7(19)11-9-3-2-4-21-12-10(9)14(15(20)18-11)22-13(12)8-5-16-17-6-8/h5-7,19H,2-4H2,1H3,(H,16,17)(H,18,20)
InChIKeyCIJOWLXVTZQXHZ-UHFFFAOYSA-N
XLogP2.36
TPSA91.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

7-(aminomethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one
CID 162755472
N-methyl-N-[5-oxo-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-7-yl]acetamide
CID 162755417
7-[(1S)-2-methoxy-1-pyrazol-1-ylethyl]-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one
CID 162755471
9-(2-hydroxypropan-2-yl)-6-methyl-3-(1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one
CID 170348372
7-ethyl-2-pyridin-4-yl-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one
CID 162755377
2-bromo-7-(1-pyrazol-1-ylethyl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one
CID 162755533
9-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-methyl-3-(1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one
CID 170348364
9-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one
CID 162755498
2-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-thieno[2,3-c]quinolin-4-one
CID 165135617
6-methyl-2-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-thieno[2,3-c]quinolin-4-one
CID 165135663
3-propan-2-yl-5,8,9,10-tetrahydropyrano[2,3-c][1,5]naphthyridin-6-one
CID 170056094
8,8-difluoro-6-hydroxy-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one
CID 165135673

Frequently Asked Questions

What is the IUPAC name of 7-(1-hydroxyethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one?
The IUPAC name of 7-(1-hydroxyethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one (CID 162755442) is 7-(1-hydroxyethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one.
What is the SMILES notation for 7-(1-hydroxyethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one?
The canonical SMILES for 7-(1-hydroxyethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one is CC(O)c1[nH]c(=O)c2sc(-c3cn[nH]c3)c3c2c1CCCO3.
What is the InChIKey of 7-(1-hydroxyethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one?
The InChIKey is CIJOWLXVTZQXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-7(19)11-9-3-2-4-21-12-10(9)14(15(20)18-11)22-13(12)8-5-16-17-6-8/h5-7,19H,2-4H2,1H3,(H,16,17)(H,18,20).
What are the key properties of 7-(1-hydroxyethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one?
7-(1-hydroxyethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one has a molecular weight of 317.37 g/mol, XLogP of 2.36, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-hydroxyethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one is sourced from PubChem (CID 162755442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).