12-[(1,3-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one

C16H19N5OS — CID 92606752

IUPAC12-[(1,3-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
SMILESCc1nn(C)cc1CN1CCc2nc3sccc3c(=O)n2CC1
InChIInChI=1S/C16H19N5OS/c1-11-12(9-19(2)18-11)10-20-5-3-14-17-15-13(4-8-23-15)16(22)21(14)7-6-20/h4,8-9H,3,5-7,10H2,1-2H3
InChIKeyAUBCTHJNYNVKND-UHFFFAOYSA-N
MW329.43 g/mol
LogP1.56
Rot. Bonds2

About 12-[(1,3-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one

12-[(1,3-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one (PubChem CID 92606752) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 12-[(1,3-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name12-[(1,3-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
PubChem CID92606752
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name12-[(1,3-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
SMILESCc1nn(C)cc1CN1CCc2nc3sccc3c(=O)n2CC1
InChIInChI=1S/C16H19N5OS/c1-11-12(9-19(2)18-11)10-20-5-3-14-17-15-13(4-8-23-15)16(22)21(14)7-6-20/h4,8-9H,3,5-7,10H2,1-2H3
InChIKeyAUBCTHJNYNVKND-UHFFFAOYSA-N
XLogP1.56
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-[(1,3-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one with MolForge

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Related Compounds

5-Methyl-12-(2-methylpyrazole-3-carbonyl)-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92429439
5-Methyl-12-(1-methylpyrazole-3-carbonyl)-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92443714
12-(1,3-Dimethylpyrazole-4-carbonyl)-5-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92443716
5-Methyl-12-(1-methylpyrazole-4-carbonyl)-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92443717
12-(1,5-Dimethylpyrazole-4-carbonyl)-5-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92443718
12-(4-Chloro-1-methylpyrazole-5-carbonyl)-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92444725
12-(4-Chloro-1-methylpyrazole-3-carbonyl)-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92444766
12-[(1-Methylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92567014
12-[(1,5-Dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92595337
12-[(1,5-Dimethylpyrazol-4-yl)methyl]-5-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 95856508
12-[(1,5-Dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride
CID 118741642
12-[(1,5-Dimethylpyrazol-4-yl)methyl]-5-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride
CID 118741996

Frequently Asked Questions

What is the IUPAC name of 12-[(1,3-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
The IUPAC name of 12-[(1,3-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one (CID 92606752) is 12-[(1,3-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one.
What is the SMILES notation for 12-[(1,3-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
The canonical SMILES for 12-[(1,3-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one is Cc1nn(C)cc1CN1CCc2nc3sccc3c(=O)n2CC1.
What is the InChIKey of 12-[(1,3-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
The InChIKey is AUBCTHJNYNVKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-11-12(9-19(2)18-11)10-20-5-3-14-17-15-13(4-8-23-15)16(22)21(14)7-6-20/h4,8-9H,3,5-7,10H2,1-2H3.
What are the key properties of 12-[(1,3-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
12-[(1,3-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one has a molecular weight of 329.43 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(1,3-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 92606752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).