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

C19H17N5OS — CID 95149219

IUPAC(13S)-13-(2-methyl-4-pyrazol-1-ylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
SMILESCc1cc(-n2cccn2)ccc1[C@@H]1CC(=O)NCc2nc3sccn3c21
InChIInChI=1S/C19H17N5OS/c1-12-9-13(24-6-2-5-21-24)3-4-14(12)15-10-17(25)20-11-16-18(15)23-7-8-26-19(23)22-16/h2-9,15H,10-11H2,1H3,(H,20,25)/t15-/m0/s1
InChIKeyYCBNIICGJMNXPC-HNNXBMFYSA-N
MW363.45 g/mol
LogP3.04
Rot. Bonds2

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

(13S)-13-(2-methyl-4-pyrazol-1-ylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one (PubChem CID 95149219) has the molecular formula C19H17N5OS and a molecular weight of 363.45 g/mol. Its IUPAC name is (13S)-13-(2-methyl-4-pyrazol-1-ylphenyl)-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-(2-methyl-4-pyrazol-1-ylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
PubChem CID95149219
Molecular FormulaC19H17N5OS
Molecular Weight363.45 g/mol
Exact Mass363.12
IUPAC Name(13S)-13-(2-methyl-4-pyrazol-1-ylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
SMILESCc1cc(-n2cccn2)ccc1[C@@H]1CC(=O)NCc2nc3sccn3c21
InChIInChI=1S/C19H17N5OS/c1-12-9-13(24-6-2-5-21-24)3-4-14(12)15-10-17(25)20-11-16-18(15)23-7-8-26-19(23)22-16/h2-9,15H,10-11H2,1H3,(H,20,25)/t15-/m0/s1
InChIKeyYCBNIICGJMNXPC-HNNXBMFYSA-N
XLogP3.04
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
(8S)-2-amino-8-(2-methyl-4-pyrazol-1-ylphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95125982
(13R)-13-[3-(2-methylphenyl)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
CID 95136086
4-methyl-13-(4-pyrazol-1-ylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
CID 50975009
(14R)-14-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95132771
13-(8-hydroxyquinolin-2-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
CID 50971489
(13S)-13-[4-(diethylamino)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
CID 95121544
14-[1-(3-methylphenyl)pyrazol-4-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 50956795
(13R)-13-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
CID 95138133
14-(3-methylimidazo[1,5-a]pyridin-1-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 56863575
(4S)-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887288
(14R)-14-(5-chloro-2,3-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95143649

Frequently Asked Questions

What is the IUPAC name of (13S)-13-(2-methyl-4-pyrazol-1-ylphenyl)-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-(2-methyl-4-pyrazol-1-ylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one (CID 95149219) is (13S)-13-(2-methyl-4-pyrazol-1-ylphenyl)-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-(2-methyl-4-pyrazol-1-ylphenyl)-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-(2-methyl-4-pyrazol-1-ylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one is Cc1cc(-n2cccn2)ccc1[C@@H]1CC(=O)NCc2nc3sccn3c21.
What is the InChIKey of (13S)-13-(2-methyl-4-pyrazol-1-ylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one?
The InChIKey is YCBNIICGJMNXPC-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17N5OS/c1-12-9-13(24-6-2-5-21-24)3-4-14(12)15-10-17(25)20-11-16-18(15)23-7-8-26-19(23)22-16/h2-9,15H,10-11H2,1H3,(H,20,25)/t15-/m0/s1.
What are the key properties of (13S)-13-(2-methyl-4-pyrazol-1-ylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one?
(13S)-13-(2-methyl-4-pyrazol-1-ylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one has a molecular weight of 363.45 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-(2-methyl-4-pyrazol-1-ylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one is sourced from PubChem (CID 95149219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).