10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-5-thia-3,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one

C20H16N8OS — CID 162683544

IUPAC10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-5-thia-3,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one
SMILESCn1c2sc(Cc3ccn[nH]3)nc2c2cnn(Cc3cccc4[nH]ncc34)c(=O)c21
InChIInChI=1S/C20H16N8OS/c1-27-18-14(17-20(27)30-16(24-17)7-12-5-6-21-25-12)9-23-28(19(18)29)10-11-3-2-4-15-13(11)8-22-26-15/h2-6,8-9H,7,10H2,1H3,(H,21,25)(H,22,26)
InChIKeyGNCWQSLGMDUWMA-UHFFFAOYSA-N
MW416.47 g/mol
LogP2.58
Rot. Bonds4

About 10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-5-thia-3,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one

10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-5-thia-3,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one (PubChem CID 162683544) has the molecular formula C20H16N8OS and a molecular weight of 416.47 g/mol. Its IUPAC name is 10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-5-thia-3,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one.

Molecular Properties

Compound Name10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-5-thia-3,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one
PubChem CID162683544
Molecular FormulaC20H16N8OS
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-5-thia-3,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one
SMILESCn1c2sc(Cc3ccn[nH]3)nc2c2cnn(Cc3cccc4[nH]ncc34)c(=O)c21
InChIInChI=1S/C20H16N8OS/c1-27-18-14(17-20(27)30-16(24-17)7-12-5-6-21-25-12)9-23-28(19(18)29)10-11-3-2-4-15-13(11)8-22-26-15/h2-6,8-9H,7,10H2,1H3,(H,21,25)(H,22,26)
InChIKeyGNCWQSLGMDUWMA-UHFFFAOYSA-N
XLogP2.58
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-5-thia-3,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one with MolForge

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Related Compounds

3-[[10-(1H-indazol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methylamino]cyclopropane-1,2-dione
CID 163575847
7-methyl-10-[(4-methyl-1H-pyrazol-5-yl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 152829137
4-(1H-indazol-4-ylmethyl)-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167533330
3-(1H-indazol-4-ylmethyl)-5-methyl-7-methylsulfanylpyridazino[4,5-b]indol-4-one
CID 162683788
7-methyl-10-[2-(6-methyl-2-pyridinyl)ethyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167570662
3-(1H-indazol-4-ylmethyl)-7-[(4-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one
CID 162683822
3-(1H-indazol-4-ylmethyl)-5-methyl-7-methylsulfinylpyridazino[4,5-b]indol-4-one
CID 162683566
3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one
CID 170353334
7-methyl-10-[(4-methylpyrimidin-2-yl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 157358774
4-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]-1,3-thiazole-2-carboxylic acid
CID 170028654
3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(1-methylpyrazol-3-yl)methyl]pyridazino[4,5-b]indol-4-one
CID 162683580
ethane;10-(1H-imidazo[4,5-b]pyridin-5-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 142530614

Frequently Asked Questions

What is the IUPAC name of 10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-5-thia-3,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one?
The IUPAC name of 10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-5-thia-3,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one (CID 162683544) is 10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-5-thia-3,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one.
What is the SMILES notation for 10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-5-thia-3,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one?
The canonical SMILES for 10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-5-thia-3,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one is Cn1c2sc(Cc3ccn[nH]3)nc2c2cnn(Cc3cccc4[nH]ncc34)c(=O)c21.
What is the InChIKey of 10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-5-thia-3,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one?
The InChIKey is GNCWQSLGMDUWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N8OS/c1-27-18-14(17-20(27)30-16(24-17)7-12-5-6-21-25-12)9-23-28(19(18)29)10-11-3-2-4-15-13(11)8-22-26-15/h2-6,8-9H,7,10H2,1H3,(H,21,25)(H,22,26).
What are the key properties of 10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-5-thia-3,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one?
10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-5-thia-3,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one has a molecular weight of 416.47 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-5-thia-3,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one is sourced from PubChem (CID 162683544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).