(13S)-13-[1-(3,4-dimethylphenyl)pyrazol-4-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

C20H19N5OS — CID 95119616

IUPAC(13S)-13-[1-(3,4-dimethylphenyl)pyrazol-4-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
SMILESCc1ccc(-n2cc([C@@H]3CC(=O)NCc4nc5sccn5c43)cn2)cc1C
InChIInChI=1S/C20H19N5OS/c1-12-3-4-15(7-13(12)2)25-11-14(9-22-25)16-8-18(26)21-10-17-19(16)24-5-6-27-20(24)23-17/h3-7,9,11,16H,8,10H2,1-2H3,(H,21,26)/t16-/m0/s1
InChIKeyPJOUEJVPWXAUJH-INIZCTEOSA-N
MW377.47 g/mol
LogP3.35
Rot. Bonds2

About (13S)-13-[1-(3,4-dimethylphenyl)pyrazol-4-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

(13S)-13-[1-(3,4-dimethylphenyl)pyrazol-4-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one (PubChem CID 95119616) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is (13S)-13-[1-(3,4-dimethylphenyl)pyrazol-4-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one.

Molecular Properties

Compound Name(13S)-13-[1-(3,4-dimethylphenyl)pyrazol-4-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
PubChem CID95119616
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name(13S)-13-[1-(3,4-dimethylphenyl)pyrazol-4-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
SMILESCc1ccc(-n2cc([C@@H]3CC(=O)NCc4nc5sccn5c43)cn2)cc1C
InChIInChI=1S/C20H19N5OS/c1-12-3-4-15(7-13(12)2)25-11-14(9-22-25)16-8-18(26)21-10-17-19(16)24-5-6-27-20(24)23-17/h3-7,9,11,16H,8,10H2,1-2H3,(H,21,26)/t16-/m0/s1
InChIKeyPJOUEJVPWXAUJH-INIZCTEOSA-N
XLogP3.35
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (13S)-13-[1-(3,4-dimethylphenyl)pyrazol-4-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (13S)-13-[1-(3,4-dimethylphenyl)pyrazol-4-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one?
The IUPAC name of (13S)-13-[1-(3,4-dimethylphenyl)pyrazol-4-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one (CID 95119616) is (13S)-13-[1-(3,4-dimethylphenyl)pyrazol-4-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one.
What is the SMILES notation for (13S)-13-[1-(3,4-dimethylphenyl)pyrazol-4-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one?
The canonical SMILES for (13S)-13-[1-(3,4-dimethylphenyl)pyrazol-4-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one is Cc1ccc(-n2cc([C@@H]3CC(=O)NCc4nc5sccn5c43)cn2)cc1C.
What is the InChIKey of (13S)-13-[1-(3,4-dimethylphenyl)pyrazol-4-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one?
The InChIKey is PJOUEJVPWXAUJH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-12-3-4-15(7-13(12)2)25-11-14(9-22-25)16-8-18(26)21-10-17-19(16)24-5-6-27-20(24)23-17/h3-7,9,11,16H,8,10H2,1-2H3,(H,21,26)/t16-/m0/s1.
What are the key properties of (13S)-13-[1-(3,4-dimethylphenyl)pyrazol-4-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one?
(13S)-13-[1-(3,4-dimethylphenyl)pyrazol-4-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one has a molecular weight of 377.47 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-[1-(3,4-dimethylphenyl)pyrazol-4-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one is sourced from PubChem (CID 95119616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).