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

C19H19N5O3S — CID 162755471

IUPAC7-[(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
SMILESCOC[C@H](c1[nH]c(=O)c2sc(-c3cn[nH]c3)c3c2c1CCCO3)n1cccn1
InChIInChI=1S/C19H19N5O3S/c1-26-10-13(24-6-3-5-22-24)15-12-4-2-7-27-16-14(12)18(19(25)23-15)28-17(16)11-8-20-21-9-11/h3,5-6,8-9,13H,2,4,7,10H2,1H3,(H,20,21)(H,23,25)/t13-/m1/s1
InChIKeyPTZHOTSYBSLLPL-CYBMUJFWSA-N
MW397.46 g/mol
LogP2.74
Rot. Bonds5

About 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

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 (PubChem CID 162755471) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID162755471
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name7-[(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
SMILESCOC[C@H](c1[nH]c(=O)c2sc(-c3cn[nH]c3)c3c2c1CCCO3)n1cccn1
InChIInChI=1S/C19H19N5O3S/c1-26-10-13(24-6-3-5-22-24)15-12-4-2-7-27-16-14(12)18(19(25)23-15)28-17(16)11-8-20-21-9-11/h3,5-6,8-9,13H,2,4,7,10H2,1H3,(H,20,21)(H,23,25)/t13-/m1/s1
InChIKeyPTZHOTSYBSLLPL-CYBMUJFWSA-N
XLogP2.74
TPSA97.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-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
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
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
7-(2-methoxy-1-pyrazol-1-ylethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]tridecane
CID 169086725
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
10-(methoxymethyl)-3-(1H-pyrazol-4-yl)-11-(2-trimethylsilylethoxymethyl)-5-oxa-2-thia-8,11-diazatricyclo[6.4.1.04,13]trideca-1(13),3-dien-12-one
CID 175805446

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@H](c1[nH]c(=O)c2sc(-c3cn[nH]c3)c3c2c1CCCO3)n1cccn1.
What is the InChIKey of 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?
The InChIKey is PTZHOTSYBSLLPL-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-26-10-13(24-6-3-5-22-24)15-12-4-2-7-27-16-14(12)18(19(25)23-15)28-17(16)11-8-20-21-9-11/h3,5-6,8-9,13H,2,4,7,10H2,1H3,(H,20,21)(H,23,25)/t13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 397.46 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162755471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).