4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C22H16F3N5O2S — CID 135636165

IUPAC4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCOc1ccc(-c2nc3c(sc4nc(C(F)(F)F)cc(C)c43)c(=O)[nH]2)cc1Cn1cccn1
InChIInChI=1S/C22H16F3N5O2S/c1-11-8-15(22(23,24)25)27-21-16(11)17-18(33-21)20(31)29-19(28-17)12-4-5-14(32-2)13(9-12)10-30-7-3-6-26-30/h3-9H,10H2,1-2H3,(H,28,29,31)
InChIKeyLHNSAFLNIDSQFG-UHFFFAOYSA-N
MW471.46 g/mol
LogP4.78
Rot. Bonds4

About 4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 135636165) has the molecular formula C22H16F3N5O2S and a molecular weight of 471.46 g/mol. Its IUPAC name is 4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID135636165
Molecular FormulaC22H16F3N5O2S
Molecular Weight471.46 g/mol
Exact Mass471.10
IUPAC Name4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCOc1ccc(-c2nc3c(sc4nc(C(F)(F)F)cc(C)c43)c(=O)[nH]2)cc1Cn1cccn1
InChIInChI=1S/C22H16F3N5O2S/c1-11-8-15(22(23,24)25)27-21-16(11)17-18(33-21)20(31)29-19(28-17)12-4-5-14(32-2)13(9-12)10-30-7-3-6-26-30/h3-9H,10H2,1-2H3,(H,28,29,31)
InChIKeyLHNSAFLNIDSQFG-UHFFFAOYSA-N
XLogP4.78
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 135636165) is 4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is COc1ccc(-c2nc3c(sc4nc(C(F)(F)F)cc(C)c43)c(=O)[nH]2)cc1Cn1cccn1.
What is the InChIKey of 4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is LHNSAFLNIDSQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O2S/c1-11-8-15(22(23,24)25)27-21-16(11)17-18(33-21)20(31)29-19(28-17)12-4-5-14(32-2)13(9-12)10-30-7-3-6-26-30/h3-9H,10H2,1-2H3,(H,28,29,31).
What are the key properties of 4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 471.46 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 135636165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).