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

C21H19N3O3S — CID 165135459

IUPAC4-(5-methyl-1H-pyrazol-4-yl)-10-phenylmethoxy-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(OCc1ccccc1)COC3
InChIInChI=1S/C21H19N3O3S/c1-12-15(8-22-24-12)18-7-14-16-10-26-11-17(19(16)23-21(25)20(14)28-18)27-9-13-5-3-2-4-6-13/h2-8,17H,9-11H2,1H3,(H,22,24)(H,23,25)
InChIKeyZXJWIIHVBWUTGB-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.08
Rot. Bonds4

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

4-(5-methyl-1H-pyrazol-4-yl)-10-phenylmethoxy-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one (PubChem CID 165135459) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 4-(5-methyl-1H-pyrazol-4-yl)-10-phenylmethoxy-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one.

Molecular Properties

Compound Name4-(5-methyl-1H-pyrazol-4-yl)-10-phenylmethoxy-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
PubChem CID165135459
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name4-(5-methyl-1H-pyrazol-4-yl)-10-phenylmethoxy-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(OCc1ccccc1)COC3
InChIInChI=1S/C21H19N3O3S/c1-12-15(8-22-24-12)18-7-14-16-10-26-11-17(19(16)23-21(25)20(14)28-18)27-9-13-5-3-2-4-6-13/h2-8,17H,9-11H2,1H3,(H,22,24)(H,23,25)
InChIKeyZXJWIIHVBWUTGB-UHFFFAOYSA-N
XLogP4.08
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide
CID 126790112
5-cyclohexyl-N-[(2S,3S)-2-(1H-pyrazol-5-yl)oxolan-3-yl]thiophene-3-carboxamide
CID 164630111
N-[(2R)-2-ethoxy-2-phenylethyl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide
CID 164633474
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
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
(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
(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
(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
(10S)-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 165135481
8,8-difluoro-6-methyl-6-phenylmethoxy-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one
CID 165135497
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

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1H-pyrazol-4-yl)-10-phenylmethoxy-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
The IUPAC name of 4-(5-methyl-1H-pyrazol-4-yl)-10-phenylmethoxy-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one (CID 165135459) is 4-(5-methyl-1H-pyrazol-4-yl)-10-phenylmethoxy-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 4-(5-methyl-1H-pyrazol-4-yl)-10-phenylmethoxy-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
The canonical SMILES for 4-(5-methyl-1H-pyrazol-4-yl)-10-phenylmethoxy-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(OCc1ccccc1)COC3.
What is the InChIKey of 4-(5-methyl-1H-pyrazol-4-yl)-10-phenylmethoxy-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
The InChIKey is ZXJWIIHVBWUTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-12-15(8-22-24-12)18-7-14-16-10-26-11-17(19(16)23-21(25)20(14)28-18)27-9-13-5-3-2-4-6-13/h2-8,17H,9-11H2,1H3,(H,22,24)(H,23,25).
What are the key properties of 4-(5-methyl-1H-pyrazol-4-yl)-10-phenylmethoxy-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
4-(5-methyl-1H-pyrazol-4-yl)-10-phenylmethoxy-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 393.47 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1H-pyrazol-4-yl)-10-phenylmethoxy-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 165135459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).